N-(1-benzothiophen-3-ylmethyl)-2-chloroacetamide

• ChemBase ID: 83912
• Molecular Formular: C11H10ClNOS
• Molecular Mass: 239.7212
• Monoisotopic Mass: 239.01716263
• SMILES: s1cc(c2c1cccc2)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1csc2c1cccc2
• InChI: InChI=1S/C11H10ClNOS/c12-5-11(14)13-6-8-7-15-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: MKFOUPLFHIGWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-3-ylmethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-benzothiophen-3-ylmethyl)-2-chloroacetamide
• Synonyms: N-(1-benzothiophen-3-ylmethyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01314085
• PubChem SID: 162071028
• PubChem CID: 2781106

CALCULATED PROPERTIES

• Acid pKa: 13.111114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3312294
• LogD (pH = 7.4): 2.3312287
• Log P: 2.3312294
• Molar Refractivity: 62.0685 cm^3
• Polarizability: 25.038647 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true