ChemFOnt: Showing chemical card for {5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid (CFc000165665)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:17 UTC

Chemfont ID

CFc000165665

Molecule Identification

Common Name

{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid

Definition

{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Based on a literature review very few articles have been published on {5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonate	Generator
{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulphonate	Generator
{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₇S₂

Average Molecular Weight

468.54

Monoisotopic Molecular Weight

468.102493469

IUPAC Name

{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid

Traditional Name

{5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1SC2=CC=CC=C2N(CC(O)N(C)C)C(=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C20H24N2O7S2/c1-21(2)17(23)12-22-15-6-4-5-7-16(15)30-19(13-8-10-14(28-3)11-9-13)18(20(22)24)29-31(25,26)27/h4-11,17-19,23H,12H2,1-3H3,(H,25,26,27)

InChI Key

ZEFLLKCAAGRVHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazepines

Sub Class

Not Available

Direct Parent

Benzothiazepines

Alternative Parents

Substituents

Benzothiazepine
Phenoxy compound
Aryl thioether
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Lactam
Hemiaminal
Azacycle
Alkanolamine
Thioether
Carboxylic acid derivative
Ether
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.24 m³·mol⁻¹	ChemAxon
Polarizability	46.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0185395

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid (CFc000165665)

MOL for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

3D MOL for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

3D SDF for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

PDB for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

3D PDB for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

SMILES for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

INCHI for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

Structure for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)

3D Structure for CFc000165665 ({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxidanesulfonic acid)