Ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate , CAS No.351158-30-0

CAS: 351158-30-0 Cat. No.: E1060615 PubChem CID: 733743

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)C2=C(SC(=C2C(=O)OCC)N)C
• IUPAC Name: ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• InChIKey: OEHRJEXNVGPCAM-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO3S/c1-4-19-12-8-6-11(7-9-12)13-10(3)21-15(17)14(13)16(18)20-5-2/h6-9H,4-5,17H2,1-3H3
• Isómeros SMILES: CCOC1=CC=C(C=C1)C2=C(SC(=C2C(=O)OCC)N)C
• CAS alternativo: 6131-55-1
• PubChem CID: 733743

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Phenoxy compound - Thiophene carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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: 305.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 305.109 Da
• Monoisotopic Mass: 305.109 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 344.000
• 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