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

• ChemBase ID: 258432
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CCCl)C(=O)OCC
• Canonical SMILES: ClCCC(=O)Nc1scc(c1C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C16H16ClNO3S/c1-2-21-16(20)14-12(11-6-4-3-5-7-11)10-22-15(14)18-13(19)8-9-17/h3-7,10H,2,8-9H2,1H3,(H,18,19)
• InChIKey: MMXJTXJKZULDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloropropanamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(3-chloropropanamido)-4-phenylthiophene-3-carboxylate
• Synonyms: ethyl 2-(3-chloropropanamido)-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01921484
• PubChem SID: 164314342
• PubChem CID: 1683999

CALCULATED PROPERTIES

• Acid pKa: 10.141363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5892515
• LogD (pH = 7.4): 4.588513
• Log P: 4.589261
• Molar Refractivity: 88.5494 cm^3
• Polarizability: 34.766434 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 4.342

Product Information

• Purity: 95%