ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate

• ChemBase ID: 232829
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(c(c(s1)c1ccccc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)c1ccccc1
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)13-10(2)14(11-7-5-4-6-8-11)22-15(13)18-12(19)9-17/h4-8H,3,9H2,1-2H3,(H,18,19)
• InChIKey: JRIAVAAJDOINCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-4-methyl-5-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04628439
• PubChem SID: 164288739
• PubChem CID: 2410068

CALCULATED PROPERTIES

• Acid pKa: 9.954206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.862361
• LogD (pH = 7.4): 4.8612256
• Log P: 4.8623757
• Molar Refractivity: 88.6753 cm^3
• Polarizability: 34.689663 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 4.772

Product Information

• Purity: 95%