ChemFOnt: Showing chemical card for Benzo[b]thiophene-2-carboxylic acid (CFc000228539)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:31 UTC

Chemfont ID

CFc000228539

Molecule Identification

Common Name

Benzo[b]thiophene-2-carboxylic acid

Definition

Benzo[b]thiophene-2-carboxylic acid belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system. Based on a literature review a small amount of articles have been published on Benzo[b]thiophene-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzo[b]thiophene-2-carboxylate	Generator
Benzo(b)thiophene-2-carboxylic acid	MeSH
Thionaphthene-2-carboxylic acid	MeSH
Thionapthene-2-carboxylic acid	MeSH

Chemical Formula

C₉H₆O₂S

Average Molecular Weight

178.21

Monoisotopic Molecular Weight

178.008850607

IUPAC Name

1-benzothiophene-2-carboxylic acid

Traditional Name

1-benzothiophene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

InChI Key

DYSJMQABFPKAQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophenes

Alternative Parents

Substituents

1-benzothiophene
2,3,5-trisubstituted thiophene
Thiophene carboxylic acid or derivatives
Thiophene carboxylic acid
Benzenoid
Heteroaromatic compound
Thiophene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.22 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.64	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.44 m³·mol⁻¹	ChemAxon
Polarizability	17.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95864

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzo[b]thiophene-2-carboxylic acid (CFc000228539)

MOL for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

3D MOL for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

3D SDF for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

3D-SDF for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

PDB for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

3D PDB for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

SMILES for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

INCHI for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

Structure for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)

3D Structure for CFc000228539 (Benzo[b]thiophene-2-carboxylic acid)