ethyl 5-acetyl-2-amino-4-phenylthiophene-3-carboxylate

• ChemBase ID: 58091
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c(N)sc(c1c1ccccc1)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)C(=O)C
• InChI: InChI=1S/C15H15NO3S/c1-3-19-15(18)12-11(10-7-5-4-6-8-10)13(9(2)17)20-14(12)16/h4-8H,3,16H2,1-2H3
• InChIKey: XLOPUMWFWQWPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-amino-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-amino-4-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 5-acetyl-2-amino-4-phenylthiophene-3-carboxylate

Database IDs

• CAS Number: 122835-45-4
• MDL Number: MFCD13248796
• PubChem SID: 162062854
• PubChem CID: 14362246

CALCULATED PROPERTIES

• Acid pKa: 15.213482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.438355
• LogD (pH = 7.4): 3.438355
• Log P: 3.438355
• Molar Refractivity: 79.1211 cm^3
• Polarizability: 31.0914 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false