3-amino-4-(cyclohex-3-en-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile , CAS No.337501-09-4

CAS: 337501-09-4 Cat. No.: A938331 Molecular Weight: 295.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(C1)N=C3C(=C2C4CCC=CC4)C(=C(S3)C#N)N
• IUPAC Name: 6-amino-8-cyclohex-3-en-1-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carbonitrile
• InChIKey: PBPJCWZUVYNGIS-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3S/c18-9-13-16(19)15-14(10-5-2-1-3-6-10)11-7-4-8-12(11)20-17(15)21-13/h1-2,10H,3-8,19H2
• Molecular Weight: 295.400

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: Pyridines and derivatives Aminothiophenes Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Pyridine - Aminothiophene - Heteroaromatic compound - Thiophene - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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: 295.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 295.114 Da
• Monoisotopic Mass: 295.114 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1