2-Chloro-4H-thieno[3，2-b]pyrrole-5-carboxylic acid - ≥97% , CAS No.332099-40-8

CAS: 332099-40-8 Cat. No.: C730770 EC Number: 858-773-2 PubChem CID: 22556514

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(NC2=C1SC(=C2)Cl)C(=O)O
• IUPAC Name: 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• InChIKey: OWJRYNILRVVVFK-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO2S/c8-6-2-3-5(12-6)1-4(9-3)7(10)11/h1-2,9H,(H,10,11)
• Isomeric SMILES: C1=C(NC2=C1SC(=C2)Cl)C(=O)O
• Alternate CAS: 332099-40-8
• PubChem CID: 22556514

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrroles
• Alternative Parents: Pyrrole 2-carboxylic acids 2,3,5-trisubstituted thiophenes Substituted pyrroles Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Thienopyrrole - Aryl chloride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Thiophene - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 201.630 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.965 Da
• Monoisotopic Mass: 200.965 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1