(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(1,3-benzodioxol-5-yl)methanone , CAS No.327067-10-7

CAS: 327067-10-7 Cat. No.: A1279000 Peso molecular: 326.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC2=C1C(=C(S2)C(=O)C3=CC4=C(C=C3)OCO4)N)C
• IUPAC Name: (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(1,3-benzodioxol-5-yl)methanone
• InChIKey: BRNZDSJQXFQSTC-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3S/c1-8-5-9(2)19-17-13(8)14(18)16(23-17)15(20)10-3-4-11-12(6-10)22-7-21-11/h3-6H,7,18H2,1-2H3
• Peso molecular: 326.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Benzodioxoles Thiophene carboxylic acids and derivatives Aryl ketones Methylpyridines Benzenoids Aminothiophenes Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thienopyridine - Thiophene carboxylic acid or derivatives - Aryl ketone - Methylpyridine - Aminothiophene - Pyridine - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous amide - Ketone - Acetal - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 326.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 326.073 Da
• Monoisotopic Mass: 326.073 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 477.000
• 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