ChemFOnt: Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid (CFc000165700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:20 UTC

Chemfont ID

CFc000165700

Molecule Identification

Common Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid

Definition

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulphooxy)propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₉H₂₄N₂O₈S₂

Average Molecular Weight

472.53

Monoisotopic Molecular Weight

472.097408089

IUPAC Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid

Traditional Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCNC1=CC=CC=C1SC(C(OS(O)(=O)=O)C(O)=O)C1(O)C=CC(=O)C=C1

InChI Identifier

InChI=1S/C19H24N2O8S2/c1-21(2)12-11-20-14-5-3-4-6-15(14)30-17(16(18(23)24)29-31(26,27)28)19(25)9-7-13(22)8-10-19/h3-10,16-17,20,25H,11-12H2,1-2H3,(H,23,24)(H,26,27,28)

InChI Key

CIDRQBAVVOISMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Aniline or substituted anilines
Phenylalkylamine
Thia fatty acid
Hydroxy fatty acid
Alkylarylthioether
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Monosaccharide
Sulfuric acid monoester
Fatty acyl
Benzenoid
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Tertiary alcohol
Organic sulfuric acid or derivatives
Amino acid or derivatives
Ketone
Amino acid
Cyclic ketone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Secondary amine
Sulfenyl compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.01	ALOGPS
logP	-0.63	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.76 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0185430

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 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid (CFc000165700)

MOL for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

3D MOL for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

3D SDF for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

PDB for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

3D PDB for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

SMILES for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

INCHI for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

Structure for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)

3D Structure for CFc000165700 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)propanoic acid)