7-Hydroxy-2-(methylamino)-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile , CAS No.626221-24-7

CAS: 626221-24-7 Cat. No.: H1296291 Molecular Weight: 221.24 PubChem CID: 54685589

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CNC1=C(C2=C(S1)C(=CC(=O)N2)O)C#N
• IUPAC Name: 7-hydroxy-2-(methylamino)-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
• InChIKey: JXFBVECHBDPZSK-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O2S/c1-11-9-4(3-10)7-8(15-9)5(13)2-6(14)12-7/h2,11H,1H3,(H2,12,13,14)
• Isomeric SMILES: CNC1=C(C2=C(S1)C(=CC(=O)N2)O)C#N
• PubChem CID: 54685589
• Molecular Weight: 221.24

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: 3,4,5-trisubstituted-2-aminothiophenes Secondary alkylarylamines Hydroxypyridines Vinylogous amides Vinylogous acids Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - 3,4,5-trisubstituted-2-aminothiophene - Secondary aliphatic/aromatic amine - Hydroxypyridine - Pyridine - 2-aminothiophene - Thiophene - Vinylogous acid - Vinylogous amide - Heteroaromatic compound - Carbonitrile - Secondary amine - Azacycle - Nitrile - Amine - Organopnictogen compound - 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: 221.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 221.026 Da
• Monoisotopic Mass: 221.026 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 373.000
• 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