3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 81731
• Molecular Formular: C17H19ClN2O2S
• Molecular Mass: 350.86296
• Monoisotopic Mass: 350.08557654
• SMILES: s1c(c(cc1c1ccc(cc1)CC(C)C)NC(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C17H19ClN2O2S/c1-10(2)7-11-3-5-12(6-4-11)14-8-13(20-15(21)9-18)16(23-14)17(19)22/h3-6,8,10H,7,9H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: OWHJXDLFXNGAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide
• Synonyms: 3-[(2-chloroacetyl)amino]-5-(4-isobutylphenyl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD01566334
• PubChem SID: 162068850
• PubChem CID: 2777686

CALCULATED PROPERTIES

• Acid pKa: 11.492987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4953303
• LogD (pH = 7.4): 4.495298
• Log P: 4.495331
• Molar Refractivity: 95.3546 cm^3
• Polarizability: 36.772923 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true