ChemFOnt: Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (CFc000165657)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:16 UTC

Chemfont ID

CFc000165657

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₉H₂₄N₂O₅S

Average Molecular Weight

392.47

Monoisotopic Molecular Weight

392.140593055

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H24N2O5S/c1-21(2)12-11-20-14-5-3-4-6-15(14)27-17(16(23)18(24)25)19(26)9-7-13(22)8-10-19/h3-10,16-17,20,23,26H,11-12H2,1-2H3,(H,24,25)

InChI Key

WWCLFWQBMJWKRO-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
Hydroxy fatty acid
Secondary aliphatic/aromatic amine
Thia fatty acid
Alkylarylthioether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Fatty acyl
Tertiary alcohol
Amino acid
Tertiary aliphatic amine
Cyclic ketone
Tertiary amine
Ketone
Amino acid or derivatives
Secondary alcohol
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	0.62 g/L	ALOGPS
logP	1.61	ALOGPS
logP	-1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.77 m³·mol⁻¹	ChemAxon
Polarizability	40.26 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

HMDB0185387

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]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (CFc000165657)

MOL for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

3D MOL for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

3D SDF for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

3D-SDF for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

PDB for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

3D PDB for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

SMILES for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

INCHI for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

Structure for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)

3D Structure for CFc000165657 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid)