N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-3-phenyl-acrylamide , CAS No.298193-31-4

CAS: 298193-31-4 Cat. No.: N988096 Peso molecular: 308.400 Número EC: 158-435-8

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C/C3=CC=CC=C3)C#N
• IUPAC Name: (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
• InChIKey: QOPVYSMMZFNIDS-ZHACJKMWSA-N
• INCHI: 1S/C18H16N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)/b11-10+
• Peso molecular: 308.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Styrenes N-arylamides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid amide - Styrene - N-arylamide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 308.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 308.098 Da
• Monoisotopic Mass: 308.098 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1