N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide

• ChemBase ID: 240595
• Molecular Formular: C22H26ClNO2S
• Molecular Mass: 403.96534
• Monoisotopic Mass: 403.13727776
• SMILES: c1(c(sc2c1CCC(C2)C)NC(=O)CCl)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)C(C)(C)C)CCC(C2)C
• InChI: InChI=1S/C22H26ClNO2S/c1-13-5-10-16-17(11-13)27-21(24-18(25)12-23)19(16)20(26)14-6-8-15(9-7-14)22(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,24,25)
• InChIKey: HVLZPJWVPMKJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• Synonyms: N-[3-(4-tert-Butyl-benzoyl)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD06362473
• PubChem SID: 164296505
• PubChem CID: 4868406

CALCULATED PROPERTIES

• Acid pKa: 10.238128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.2208524
• LogD (pH = 7.4): 7.2202616
• Log P: 7.22086
• Molar Refractivity: 113.1502 cm^3
• Polarizability: 42.954117 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.416

Product Information

• Purity: 95%