3-amino-4-(furan-2-yl)-N-(4-nitrophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide , CAS No.434294-30-1

CAS: 434294-30-1 Cat. No.: A951347 Molecular Weight: 434.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C3C(=C(SC3=N2)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])N)C5=CC=CO5
• IUPAC Name: 3-amino-4-(furan-2-yl)-N-(4-nitrophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• InChIKey: JEUPMSFVWCQSFN-UHFFFAOYSA-N
• INCHI: 1S/C22H18N4O4S/c23-19-18-17(16-6-3-11-30-16)14-4-1-2-5-15(14)25-22(18)31-20(19)21(27)24-12-7-9-13(10-8-12)26(28)29/h3,6-11H,1-2,4-5,23H2,(H,24,27)
• Molecular Weight: 434.500

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 Nitrobenzenes Thiophene carboxamides 2-heteroaryl carboxamides Nitroaromatic compounds Pyridines and derivatives Aminothiophenes Vinylogous amides Furans Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Primary amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Thienopyridine - Nitrobenzene - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Nitroaromatic compound - Thiophene carboxamide - Aminothiophene - Pyridine - Thiophene - Furan - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organic nitro compound - C-nitro compound - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic zwitterion - 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: 434.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 434.105 Da
• Monoisotopic Mass: 434.105 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 683.000
• 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