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

• ChemBase ID: 236966
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCc1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
• InChI: InChI=1S/C18H19ClN2O2S/c19-10-15(22)21-18-16(13-8-4-5-9-14(13)24-18)17(23)20-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,20,23)(H,21,22)
• InChIKey: NNWVQRCCPFHCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-benzyl-2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03423386
• PubChem SID: 164292876
• PubChem CID: 3488946

CALCULATED PROPERTIES

• Acid pKa: 10.183323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7282124
• LogD (pH = 7.4): 4.727542
• Log P: 4.728221
• Molar Refractivity: 97.9479 cm^3
• Polarizability: 36.48387 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 4.496

Product Information

• Purity: 95%