3-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-acrylic acid , CAS No.314282-77-4

CAS: 314282-77-4 Cat. No.: C959110 Peso molecular: 262.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C1)SC(=C2C#N)NC(=O)/C=C/C(=O)O
• IUPAC Name: (E)-4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
• InChIKey: PIAPFXCCTUKVIL-SNAWJCMRSA-N
• INCHI: 1S/C12H10N2O3S/c13-6-8-7-2-1-3-9(7)18-12(8)14-10(15)4-5-11(16)17/h4-5H,1-3H2,(H,14,15)(H,16,17)/b5-4+
• Peso molecular: 262.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylamide - Thiophene - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Cyanide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group 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

Propiedades químicas y físicas

• Peso molecular: 262.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 262.041 Da
• Monoisotopic Mass: 262.041 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 440.000
• 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