ChemFOnt: Showing chemical card for 5-(Methoxycarbonyl)thiophene-2-carboxylic acid (CFc000226268)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:22 UTC

Chemfont ID

CFc000226268

Molecule Identification

Common Name

5-(Methoxycarbonyl)thiophene-2-carboxylic acid

Definition

5-(Methoxycarbonyl)thiophene-2-carboxylic acid belongs to the class of organic compounds known as thiophene carboxylic acids. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group. Based on a literature review a significant number of articles have been published on 5-(Methoxycarbonyl)thiophene-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(Methoxycarbonyl)thiophene-2-carboxylate	Generator

Chemical Formula

C₇H₆O₄S

Average Molecular Weight

186.18

Monoisotopic Molecular Weight

185.998679847

IUPAC Name

5-(methoxycarbonyl)thiophene-2-carboxylic acid

Traditional Name

5-(methoxycarbonyl)thiophene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(S1)C(O)=O

InChI Identifier

InChI=1S/C7H6O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3H,1H3,(H,8,9)

InChI Key

HYHZGBOWRWIEGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiophene carboxylic acids. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

Thiophene carboxylic acids and derivatives

Direct Parent

Thiophene carboxylic acids

Alternative Parents

Substituents

Thiophene carboxylic acid
2,5-disubstituted thiophene
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.91 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.68	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.01 m³·mol⁻¹	ChemAxon
Polarizability	17.08 Å³	ChemAxon
Number of Rings	1	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

HMDB0246732

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

714967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

818352

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(Methoxycarbonyl)thiophene-2-carboxylic acid (CFc000226268)

MOL for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

3D MOL for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

3D SDF for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

3D-SDF for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

PDB for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

3D PDB for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

SMILES for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

INCHI for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

Structure for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)

3D Structure for CFc000226268 (5-(Methoxycarbonyl)thiophene-2-carboxylic acid)