Ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate - ≥95% , CAS No.350989-93-4

CAS: 350989-93-4 Cat. No.: E1068300 Molecular Weight: 291.37 PubChem CID: 3795666

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)OC)C)N
• IUPAC Name: ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
• InChIKey: UCKLQWUNBRDPGI-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO3S/c1-4-19-15(17)13-12(9(2)20-14(13)16)10-5-7-11(18-3)8-6-10/h5-8H,4,16H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)OC)C)N
• PubChem CID: 3795666
• Molecular Weight: 291.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Phenoxy compound - Anisole - Methoxybenzene - 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 - Amine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 291.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 291.093 Da
• Monoisotopic Mass: 291.093 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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