3-amino-N-(2-ethylphenyl)-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide , CAS No.442556-56-1

CAS: 442556-56-1 Cat. No.: A934251 Molecular Weight: 365.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC=CC=C1NC(=O)C2=C(C3=CC4=C(CCCC4=O)N=C3S2)N
• IUPAC Name: 3-amino-N-(2-ethylphenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
• InChIKey: YYSHBWVNTGSRGY-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O2S/c1-2-11-6-3-4-7-14(11)22-19(25)18-17(21)13-10-12-15(23-20(13)26-18)8-5-9-16(12)24/h3-4,6-7,10H,2,5,8-9,21H2,1H3,(H,22,25)
• Molecular Weight: 365.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Thienopyridines Thiophene carboxamides Aryl alkyl ketones 2-heteroaryl carboxamides Pyridines and derivatives Aminothiophenes Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Thienopyridine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Aminothiophene - Pyridine - Thiophene - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ketone - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 365.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 365.12 Da
• Monoisotopic Mass: 365.12 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 557.000
• 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