ChemFOnt: Showing chemical card for 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid (CFc000226242)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:19 UTC

Chemfont ID

CFc000226242

Molecule Identification

Common Name

4H-Thieno[3,2-b]pyrrole-5-carboxylic acid

Definition

4H-Thieno[3,2-b]pyrrole-5-carboxylic acid belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Based on a literature review very few articles have been published on 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4H-Thieno[3,2-b]pyrrole-5-carboxylate	Generator
4H-Thieno(3,2-b)pyrrole-5-carboxylic acid	HMDB

Chemical Formula

C₇H₅NO₂S

Average Molecular Weight

167.18

Monoisotopic Molecular Weight

167.004099579

IUPAC Name

4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Traditional Name

4H-thieno[3,2-b]pyrrole-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(N1)C=CS2

InChI Identifier

InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)

InChI Key

PMHDSACGRKBACK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyrroles

Sub Class

Not Available

Direct Parent

Thienopyrroles

Alternative Parents

Substituents

Pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid or derivatives
Thienopyrrole
Substituted pyrrole
Pyrrole
Thiophene
Heteroaromatic compound
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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	0.72 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.54	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.17 m³·mol⁻¹	ChemAxon
Polarizability	15.88 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

HMDB0246706

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4142677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4961254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid (CFc000226242)

MOL for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

3D MOL for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

3D SDF for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

3D-SDF for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

PDB for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

3D PDB for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

SMILES for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

INCHI for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

Structure for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

3D Structure for CFc000226242 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)