5-cyano-N-[(dimethylamino)methylene]-3-methyl-4-phenyl-2-thiophenecarboxamide , CAS No.339111-53-4

CAS: 339111-53-4 Cat. No.: C1234165 Molecular Weight: 297.38 PubChem CID: 3843653

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=C1C2=CC=CC=C2)C#N)C(=O)N=CN(C)C
• IUPAC Name: 5-cyano-N-(dimethylaminomethylidene)-3-methyl-4-phenylthiophene-2-carboxamide
• InChIKey: YZZTULFMTCOHDQ-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3OS/c1-11-14(12-7-5-4-6-8-12)13(9-17)21-15(11)16(20)18-10-19(2)3/h4-8,10H,1-3H3
• Isomeric SMILES: CC1=C(SC(=C1C2=CC=CC=C2)C#N)C(=O)N=CN(C)C
• PubChem CID: 3843653
• Molecular Weight: 297.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Carboxylic acids and derivatives Carboximidamides Carboxamidines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carbonitrile - Nitrile - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic oxygen compound - Cyanide - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 297.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 297.094 Da
• Monoisotopic Mass: 297.094 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• 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