ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26406
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1ccc(cc1)CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)CCC
• InChI: 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
• InChIKey: AQDGISUUBAMRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350990-43-1
• MDL Number: MFCD01921971
• PubChem SID: 160989713
• PubChem CID: 3795582

CALCULATED PROPERTIES

• Acid pKa: 17.600534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.150827
• LogD (pH = 7.4): 5.150827
• Log P: 5.150827
• Molar Refractivity: 83.1774 cm^3
• Polarizability: 32.78734 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false