3-amino-N-(2-ethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide , CAS No.685851-97-2

CAS: 685851-97-2 Cat. No.: A945240 Peso molecular: 341.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=CC=C1NC(=O)C2=C(C3=C(S2)N=C(C=C3C)C)N
• IUPAC Name: 3-amino-N-(2-ethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• InChIKey: NWPBIINCRFZSIN-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2S/c1-4-23-13-8-6-5-7-12(13)21-17(22)16-15(19)14-10(2)9-11(3)20-18(14)24-16/h5-9H,4,19H2,1-3H3,(H,21,22)
• Peso molecular: 341.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Thienopyridines Pyridinecarboxamides Thiophene carboxamides 2-heteroaryl carboxamides Phenoxy compounds Phenol ethers Alkyl aryl ethers Methylpyridines Aminothiophenes Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Thienopyridine - 2-heteroaryl carboxamide - Phenol ether - Phenoxy compound - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Methylpyridine - Aminothiophene - Pyridine - Vinylogous amide - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, 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: 341.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 341.12 Da
• Monoisotopic Mass: 341.12 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 450.000
• 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