ChemFOnt: Showing chemical card for Clopidogrel carboxylic acid (CFc000229891)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:59 UTC

Chemfont ID

CFc000229891

Molecule Identification

Common Name

Clopidogrel carboxylic acid

Definition

clopidogrel carboxylic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). clopidogrel carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on clopidogrel carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Clopidogrel carboxylate	Generator
2-(2-Chlorophenyl)-2-(6,7-dihydro-4H-thieno(3,2-c)pyridin-5-yl)acetic acid	MeSH

Chemical Formula

C₁₅H₁₄ClNO₂S

Average Molecular Weight

307.79

Monoisotopic Molecular Weight

307.0433776

IUPAC Name

2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid

Traditional Name

(2-chlorophenyl)(4H,6H,7H-thieno[3,2-c]pyridin-5-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)

InChI Key

DCASRSISIKYPDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Thienopyridine
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Tertiary amine
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:83504 )
monocarboxylic acid (CHEBI:83504 )
monochlorobenzenes (CHEBI:83504 )
thienopyridine (CHEBI:83504 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.54	ALOGPS
logP	1.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.16 m³·mol⁻¹	ChemAxon
Polarizability	30.31 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	No	ChemAxon

External Links

HMDB ID

HMDB0250357

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3342490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4129546

PDB ID

Not Available

ChEBI ID

83504

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Clopidogrel carboxylic acid (CFc000229891)

MOL for CFc000229891 (Clopidogrel carboxylic acid)

3D MOL for CFc000229891 (Clopidogrel carboxylic acid)

3D SDF for CFc000229891 (Clopidogrel carboxylic acid)

3D-SDF for CFc000229891 (Clopidogrel carboxylic acid)

PDB for CFc000229891 (Clopidogrel carboxylic acid)

3D PDB for CFc000229891 (Clopidogrel carboxylic acid)

SMILES for CFc000229891 (Clopidogrel carboxylic acid)

INCHI for CFc000229891 (Clopidogrel carboxylic acid)

Structure for CFc000229891 (Clopidogrel carboxylic acid)

3D Structure for CFc000229891 (Clopidogrel carboxylic acid)