2-benzoyl-4-(5-methylfuran-2-yl)-5H,6H,7H,8H-thieno[2,3-b]quinolin-3-amine , CAS No.305853-71-8

CAS: 305853-71-8 Cat. No.: B1233969 Molecular Weight: 388.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(O1)C2=C3C(=C(SC3=NC4=C2CCCC4)C(=O)C5=CC=CC=C5)N
• IUPAC Name: [3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-phenylmethanone
• InChIKey: BLMWGOBPLVFMKY-UHFFFAOYSA-N
• INCHI: 1S/C23H20N2O2S/c1-13-11-12-17(27-13)18-15-9-5-6-10-16(15)25-23-19(18)20(24)22(28-23)21(26)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,24H2,1H3
• Molecular Weight: 388.5

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: Aminoquinolines and derivatives Thienopyridines Thiophene carboxylic acids and derivatives Benzoyl derivatives Pyridines and derivatives Aminothiophenes Vinylogous amides Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Aminoquinoline - Thienopyridine - Benzoyl - Thiophene carboxylic acid or derivatives - Aminothiophene - Monocyclic benzene moiety - Pyridine - Benzenoid - Furan - Heteroaromatic compound - Thiophene - Vinylogous amide - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: 388.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 388.125 Da
• Monoisotopic Mass: 388.125 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 581.000
• 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