[3-Amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-B]pyridin-2-YL](4-fluorophenyl)methanone , CAS No.618383-53-2

CAS: 618383-53-2 Cat. No.: A935086 Peso molecular: 495.300 Número EC: 649-376-3

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC=C(C=C4)F)N)Br
• IUPAC Name: [3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone
• InChIKey: BUPCZIANYFXOAS-UHFFFAOYSA-N
• INCHI: 1S/C21H11BrF4N2OS/c22-12-5-1-10(2-6-12)15-9-14(21(24,25)26)16-17(27)19(30-20(16)28-15)18(29)11-3-7-13(23)8-4-11/h1-9H,27H2
• Peso molecular: 495.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Aryl-phenylketones Phenylpyridines Thienopyridines Thiophene carboxylic acids and derivatives Benzoyl derivatives Bromobenzenes Fluorobenzenes Aminothiophenes Aryl bromides Aryl fluorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organic oxides Organobromides Organofluorides Primary amines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Aryl-phenylketone - 2-phenylpyridine - Thienopyridine - Benzoyl - Thiophene carboxylic acid or derivatives - Aryl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aminothiophene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organobromide - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organofluoride - Organic oxide - Alkyl halide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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: 495.300 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 493.971 Da
• Monoisotopic Mass: 493.971 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 623.000
• 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