2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 230951
• Molecular Formular: C17H16Cl2N2O2S
• Molecular Mass: 383.29214
• Monoisotopic Mass: 382.03095412
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)Cl)CCCC2
• InChI: InChI=1S/C17H16Cl2N2O2S/c18-9-14(22)21-17-15(12-3-1-2-4-13(12)24-17)16(23)20-11-7-5-10(19)6-8-11/h5-8H,1-4,9H2,(H,20,23)(H,21,22)
• InChIKey: FBYLJHWXOTWIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-chloro-phenyl)-amide

Database IDs

• MDL Number: MFCD01176778
• PubChem SID: 164286861
• PubChem CID: 2063826

CALCULATED PROPERTIES

• Acid pKa: 10.076346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.97535
• LogD (pH = 7.4): 4.9744925
• Log P: 4.975361
• Molar Refractivity: 99.6985 cm^3
• Polarizability: 36.750664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.194

Product Information

• Purity: 95%