4-Amino-2-(4-chloroanilino)-5-[(3-chloro-2-thienyl)carbonyl]-3-thiophenecarbonitrile , CAS No.338966-49-7

CAS: 338966-49-7 Cat. No.: A951553 Molecular Weight: 394.3 PubChem CID: 3730885

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC2=C(C(=C(S2)C(=O)C3=C(C=CS3)Cl)N)C#N)Cl
• IUPAC Name: 4-amino-2-(4-chloroanilino)-5-(3-chlorothiophene-2-carbonyl)thiophene-3-carbonitrile
• InChIKey: UMKAPEPIHGBSSW-UHFFFAOYSA-N
• INCHI: 1S/C16H9Cl2N3OS2/c17-8-1-3-9(4-2-8)21-16-10(7-19)12(20)15(24-16)13(22)14-11(18)5-6-23-14/h1-6,21H,20H2
• Isomeric SMILES: C1=CC(=CC=C1NC2=C(C(=C(S2)C(=O)C3=C(C=CS3)Cl)N)C#N)Cl
• PubChem CID: 3730885
• Molecular Weight: 394.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Aryl ketones Aniline and substituted anilines N-arylated-2-aminothiophenes Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary amines Nitriles Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Aniline or substituted anilines - Aryl ketone - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - N-arylated-2-aminothiophene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Ketone - Nitrile - Carbonitrile - Secondary amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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: 394.300 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 392.956 Da
• Monoisotopic Mass: 392.956 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 521.000
• 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