N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide

• ChemBase ID: 30136
• Molecular Formular: C17H16ClNO2S
• Molecular Mass: 333.83244
• Monoisotopic Mass: 333.05902744
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccccc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
• InChI: InChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
• InChIKey: DUPPAIAMUYJWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02585785
• PubChem SID: 160993443
• PubChem CID: 630464

CALCULATED PROPERTIES

• Acid pKa: 10.240594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3887773
• LogD (pH = 7.4): 5.3881893
• Log P: 5.3887844
• Molar Refractivity: 89.9357 cm^3
• Polarizability: 33.848167 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 5.071

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%