3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid - ≥95% , CAS No.1242874-27-6

CAS: 1242874-27-6 Cat. No.: H1006121 Molecular Weight: 244.27 PubChem CID: 50742400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C=C1)C2=C(SC3=C2C=CC=N3)C(=O)O
• IUPAC Name: 3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylic acid
• InChIKey: YJRJSALGCBMANH-UHFFFAOYSA-N
• INCHI: 1S/C12H8N2O2S/c15-12(16)10-9(14-6-1-2-7-14)8-4-3-5-13-11(8)17-10/h1-7H,(H,15,16)
• Isomeric SMILES: C1=CN(C=C1)C2=C(SC3=C2C=CC=N3)C(=O)O
• PubChem CID: 50742400
• Molecular Weight: 244.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Thiophene carboxylic acids Substituted pyrroles Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

Chemical and Physical Properties

• Molecular Weight: 244.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.031 Da
• Monoisotopic Mass: 244.031 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 307.000
• 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