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

• ChemBase ID: 238591
• Molecular Formular: C18H18ClNO3S
• Molecular Mass: 363.85842
• Monoisotopic Mass: 363.06959212
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1c(OC)cccc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccccc1OC)CCCC2
• InChI: InChI=1S/C18H18ClNO3S/c1-23-13-8-4-2-6-11(13)17(22)16-12-7-3-5-9-14(12)24-18(16)20-15(21)10-19/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,20,21)
• InChIKey: LDZQTGLDRLQFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03118424
• PubChem SID: 164294501
• PubChem CID: 1168626

CALCULATED PROPERTIES

• Acid pKa: 10.232719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.231106
• LogD (pH = 7.4): 5.2305074
• Log P: 5.2311134
• Molar Refractivity: 96.3989 cm^3
• Polarizability: 36.390656 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.066

Product Information

• Purity: 95%