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

• ChemBase ID: 30137
• Molecular Formular: C18H18ClNO2S
• Molecular Mass: 347.85902
• Monoisotopic Mass: 347.0746775
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)C)CCCC2
• InChI: InChI=1S/C18H18ClNO2S/c1-11-6-8-12(9-7-11)17(22)16-13-4-2-3-5-14(13)23-18(16)20-15(21)10-19/h6-9H,2-5,10H2,1H3,(H,20,21)
• InChIKey: UTTMGVVAOJLPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988748
• PubChem SID: 160993444
• PubChem CID: 2435353

CALCULATED PROPERTIES

• Acid pKa: 10.240728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9021983
• LogD (pH = 7.4): 5.901611
• Log P: 5.902206
• Molar Refractivity: 94.9769 cm^3
• Polarizability: 35.608032 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.57

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%