ethyl 2-(2-chloropropanamido)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 229381
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(c(cs1)c1ccccc1)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)13-12(11-7-5-4-6-8-11)9-22-15(13)18-14(19)10(2)17/h4-10H,3H2,1-2H3,(H,18,19)
• InChIKey: WHILVUAIISUSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-4-phenylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-propionylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965862
• PubChem SID: 164285291
• PubChem CID: 3705216

CALCULATED PROPERTIES

• Acid pKa: 9.866425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9209948
• LogD (pH = 7.4): 4.9196053
• Log P: 4.9210124
• Molar Refractivity: 88.3439 cm^3
• Polarizability: 34.77001 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.892

Product Information

• Purity: 95%