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

• ChemBase ID: 251093
• Molecular Formular: C17H18ClNO3S
• Molecular Mass: 351.84772
• Monoisotopic Mass: 351.06959212
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc(c(c1C(=O)OCC)c1ccccc1)C
• InChI: InChI=1S/C17H18ClNO3S/c1-3-22-17(21)15-14(12-7-5-4-6-8-12)11(2)23-16(15)19-13(20)9-10-18/h4-8H,3,9-10H2,1-2H3,(H,19,20)
• InChIKey: GOUAWPJRZXFRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964526
• PubChem SID: 164307003
• PubChem CID: 1639298

CALCULATED PROPERTIES

• Acid pKa: 10.261829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2351146
• LogD (pH = 7.4): 5.234555
• Log P: 5.2351217
• Molar Refractivity: 93.6057 cm^3
• Polarizability: 36.523994 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.541

Product Information

• Purity: 95%