3-amino-2-(4-fluorobenzoyl)-7,7-dimethyl-7,8-dihydrothieno[2,3-b]quinolin-5(6H)-one , CAS No.370846-65-4

CAS: 370846-65-4 Cat. No.: A948324 Molecular Weight: 368.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C=C3C(=C(SC3=N2)C(=O)C4=CC=C(C=C4)F)N)C(=O)C1)C
• IUPAC Name: 3-amino-2-(4-fluorobenzoyl)-7,7-dimethyl-6,8-dihydrothieno[2,3-b]quinolin-5-one
• InChIKey: OQATWUBFXZAJGT-UHFFFAOYSA-N
• INCHI: 1S/C20H17FN2O2S/c1-20(2)8-14-12(15(24)9-20)7-13-16(22)18(26-19(13)23-14)17(25)10-3-5-11(21)6-4-10/h3-7H,8-9,22H2,1-2H3
• Molecular Weight: 368.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Thienopyridines Aryl alkyl ketones Thiophene carboxylic acids and derivatives Benzoyl derivatives Fluorobenzenes Aminothiophenes Aryl fluorides Pyridines and derivatives Heteroaromatic compounds Vinylogous amides Azacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Thienopyridine - Benzoyl - Thiophene carboxylic acid or derivatives - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Pyridine - Aryl halide - Monocyclic benzene moiety - Aminothiophene - Vinylogous amide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Amine - Organic nitrogen compound - Organonitrogen compound - Primary amine - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 368.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 368.099 Da
• Monoisotopic Mass: 368.099 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 590.000
• 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