ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate

• ChemBase ID: 58093
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C
• InChI: InChI=1S/C17H18N2O4S/c1-4-23-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19-22)24-16(14)18-11(3)20/h5-9,22H,4H2,1-3H3,(H,18,20)/b19-10+
• InChIKey: IHTFNFQGKDTXIC-VXLYETTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-(acetylamino)-5-[(1E)-N-hydroxyethanimido-yl]-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01036769
• PubChem SID: 162062856
• PubChem CID: 9593091

CALCULATED PROPERTIES

• Acid pKa: 8.758072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5142176
• LogD (pH = 7.4): 3.4959319
• Log P: 3.514471
• Molar Refractivity: 93.1054 cm^3
• Polarizability: 36.20731 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false