Ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate - ≥95% , CAS No.350990-43-1

CAS: 350990-43-1 Cat. No.: E1062637 Molecular Weight: 289.4 PubChem CID: 3795582

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)N
• IUPAC Name: ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate
• InChIKey: AQDGISUUBAMRPQ-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO2S/c1-3-5-11-6-8-12(9-7-11)13-10-20-15(17)14(13)16(18)19-4-2/h6-10H,3-5,17H2,1-2H3
• Isomeric SMILES: CCCC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)N
• PubChem CID: 3795582
• Molecular Weight: 289.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Thiophene carboxylic acids and derivatives 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Thiophene carboxylic acid or derivatives - 2-aminothiophene - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxylic acid ester - Amino acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 289.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 289.114 Da
• Monoisotopic Mass: 289.114 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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