ethyl 2-(2-chloropropanamido)-5-phenylthiophene-3-carboxylate

• ChemBase ID: 229380
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(cc(s1)c1ccccc1)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)C(Cl)C)c1ccccc1
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)12-9-13(11-7-5-4-6-8-11)22-15(12)18-14(19)10(2)17/h4-10H,3H2,1-2H3,(H,18,19)
• InChIKey: CCNVDQZHTPOGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-5-phenylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-propionylamino)-5-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965280
• PubChem SID: 164285290
• PubChem CID: 3761665

CALCULATED PROPERTIES

• Acid pKa: 9.90661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.917702
• LogD (pH = 7.4): 4.9164352
• Log P: 4.9177184
• Molar Refractivity: 88.128 cm^3
• Polarizability: 34.77518 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.102

Product Information

• Purity: 95%