(3-Amino-4,5,6-trimethylthieno[2,3-b]pyridin-2-yl)(4-bromophenyl)methanone , CAS No.312316-45-3

CAS: 312316-45-3 Cat. No.: A1291102 Peso molecular: 375.3

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(N=C1C)SC(=C2N)C(=O)C3=CC=C(C=C3)Br)C
• IUPAC Name: (3-amino-4,5,6-trimethylthieno[2,3-b]pyridin-2-yl)-(4-bromophenyl)methanone
• InChIKey: NPESYAPJIHBZLW-UHFFFAOYSA-N
• INCHI: 1S/C17H15BrN2OS/c1-8-9(2)13-14(19)16(22-17(13)20-10(8)3)15(21)11-4-6-12(18)7-5-11/h4-7H,19H2,1-3H3
• Peso molecular: 375.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Thienopyridines Thiophene carboxylic acids and derivatives Benzoyl derivatives Methylpyridines Bromobenzenes Aryl bromides Aminothiophenes Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Thienopyridine - Benzoyl - Thiophene carboxylic acid or derivatives - Bromobenzene - Halobenzene - Methylpyridine - Benzenoid - Aryl bromide - Pyridine - Aryl halide - Monocyclic benzene moiety - Aminothiophene - Vinylogous amide - Thiophene - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Amine - Organic nitrogen compound - Organonitrogen compound - Primary amine - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 375.300 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 374.009 Da
• Monoisotopic Mass: 374.009 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 427.000
• 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