N-[3-(4-tert-butylbenzoyl)-5-methylthiophen-2-yl]-2-chloroacetamide

• ChemBase ID: 30316
• Molecular Formular: C18H20ClNO2S
• Molecular Mass: 349.8749
• Monoisotopic Mass: 349.09032757
• SMILES: c1(c(sc(c1)C)NC(=O)CCl)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)Nc1sc(cc1C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C18H20ClNO2S/c1-11-9-14(17(23-11)20-15(21)10-19)16(22)12-5-7-13(8-6-12)18(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)
• InChIKey: AXWMALUHKXRUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-tert-butylbenzoyl)-5-methylthiophen-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[3-(4-tert-butylbenzoyl)-5-methylthiophen-2-yl]-2-chloroacetamide
• Synonyms: N-[3-(4-tert-Butyl-benzoyl)-5-methyl-thiophen-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03118386
• PubChem SID: 160993623
• PubChem CID: 859619

CALCULATED PROPERTIES

• Acid pKa: 10.253773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.995001
• LogD (pH = 7.4): 5.9944305
• Log P: 5.995008
• Molar Refractivity: 96.2376 cm^3
• Polarizability: 36.408962 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false