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

• ChemBase ID: 240588
• Molecular Formular: C21H24ClNO2S
• Molecular Mass: 389.93876
• Monoisotopic Mass: 389.12162769
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)C(C)(C)C)CCCC2
• InChI: InChI=1S/C21H24ClNO2S/c1-21(2,3)14-10-8-13(9-11-14)19(25)18-15-6-4-5-7-16(15)26-20(18)23-17(24)12-22/h8-11H,4-7,12H2,1-3H3,(H,23,24)
• InChIKey: HVMJUUORRKHQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-tert-butylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[3-(4-tert-butylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• Synonyms: N-[3-(4-tert-butylbenzoyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06362474
• PubChem SID: 164296498
• PubChem CID: 2546235

CALCULATED PROPERTIES

• Acid pKa: 10.240697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.933833
• LogD (pH = 7.4): 6.9332457
• Log P: 6.9338408
• Molar Refractivity: 108.6016 cm^3
• Polarizability: 41.115852 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.897

Product Information

• Purity: 95%