2-Amino-5-(4-Fluorophenyl)Thiophene-3-Carboxamide - ≥97% , CAS No.61019-14-5

CAS: 61019-14-5 Cat. No.: A710425 PubChem CID: 9942771

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CC(=C(S2)N)C(=O)N)F
• IUPAC Name: 2-amino-5-(4-fluorophenyl)thiophene-3-carboxamide
• InChIKey: VBTAQVWRVWJQFL-UHFFFAOYSA-N
• INCHI: 1S/C11H9FN2OS/c12-7-3-1-6(2-4-7)9-5-8(10(13)15)11(14)16-9/h1-5H,14H2,(H2,13,15)
• Isómeros SMILES: C1=CC(=CC=C1C2=CC(=C(S2)N)C(=O)N)F
• PubChem CID: 9942771

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2,3,5-trisubstituted thiophenes Fluorobenzenes Aryl fluorides 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 236.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 236.042 Da
• Monoisotopic Mass: 236.042 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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