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

• ChemBase ID: 31605
• Molecular Formular: C18H18ClNO3S
• Molecular Mass: 363.85842
• Monoisotopic Mass: 363.06959212
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C18H18ClNO3S/c1-23-12-8-6-11(7-9-12)17(22)16-13-4-2-3-5-14(13)24-18(16)20-15(21)10-19/h6-9H,2-5,10H2,1H3,(H,20,21)
• InChIKey: WISXWTOZIXITFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• Synonyms: 2-Chloro-N-[3-(4-methoxy-benzoyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-acetamide

Database IDs

• MDL Number: MFCD08690181
• PubChem SID: 160994912
• PubChem CID: 18525168

CALCULATED PROPERTIES

• Acid pKa: 10.24081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.231106
• LogD (pH = 7.4): 5.2305183
• Log P: 5.2311134
• Molar Refractivity: 96.3989 cm^3
• Polarizability: 36.38794 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false