2-(2-chloroacetamido)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 78824
• Molecular Formular: C14H13ClN2O2S
• Molecular Mass: 308.78322
• Monoisotopic Mass: 308.03862635
• SMILES: N(c1ccccc1C(=O)NCc1cccs1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCc1cccs1
• InChI: InChI=1S/C14H13ClN2O2S/c15-8-13(18)17-12-6-2-1-5-11(12)14(19)16-9-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,19)(H,17,18)
• InChIKey: KNLGVHBPSJMLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: N1-(2-thienylmethyl)-2-[(2-chloroacetyl)amino]benzamide

Database IDs

• MDL Number: MFCD00116355
• PubChem SID: 162043587
• PubChem CID: 2774319

CALCULATED PROPERTIES

• Acid pKa: 12.129801
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1099708
• LogD (pH = 7.4): 3.1099632
• Log P: 3.1099708
• Molar Refractivity: 81.1518 cm^3
• Polarizability: 30.014166 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true