ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26677
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: c1(c(sc(c1c1ccc(cc1)OCC)C)N)C(=O)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c(C)sc(c1C(=O)OCC)N
• InChI: 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
• InChIKey: OEHRJEXNVGPCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01924171
• PubChem SID: 160989984
• PubChem CID: 733743

CALCULATED PROPERTIES

• Acid pKa: 18.511545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5932655
• LogD (pH = 7.4): 4.5932655
• Log P: 4.5932655
• Molar Refractivity: 85.2023 cm^3
• Polarizability: 33.45226 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false