2-chloro-N-[3-(4-ethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

• ChemBase ID: 240579
• Molecular Formular: C20H22ClNO3S
• Molecular Mass: 391.91158
• Monoisotopic Mass: 391.10089225
• SMILES: c1(c(sc2c1CCC(C2)C)NC(=O)CCl)C(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
• InChI: InChI=1S/C20H22ClNO3S/c1-3-25-14-7-5-13(6-8-14)19(24)18-15-9-4-12(2)10-16(15)26-20(18)22-17(23)11-21/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)
• InChIKey: UZKUSYQJJQGAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-ethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(4-ethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• Synonyms: 2-chloro-N-[3-(4-ethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]acetamide

Database IDs

• MDL Number: MFCD06362475
• PubChem SID: 164296489
• PubChem CID: 4868405

CALCULATED PROPERTIES

• Acid pKa: 10.238238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.874933
• LogD (pH = 7.4): 5.874342
• Log P: 5.8749404
• Molar Refractivity: 105.6961 cm^3
• Polarizability: 40.054737 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.114

Product Information

• Purity: 95%