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

• ChemBase ID: 78823
• Molecular Formular: C14H12Cl2N2O2S
• Molecular Mass: 343.22828
• Monoisotopic Mass: 341.99965399
• SMILES: N(c1c(cc(cc1)Cl)C(=O)NCc1cccs1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(=O)NCc1cccs1)Cl
• InChI: InChI=1S/C14H12Cl2N2O2S/c15-7-13(19)18-12-4-3-9(16)6-11(12)14(20)17-8-10-2-1-5-21-10/h1-6H,7-8H2,(H,17,20)(H,18,19)
• InChIKey: KABYEHBMDCBWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-chloroacetamido)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 5-chloro-2-(2-chloroacetamido)-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: N1-(2-thienylmethyl)-5-chloro-2-[(2-chloroacetyl)amino]benzamide

Database IDs

• MDL Number: MFCD00116354
• PubChem SID: 162043586
• PubChem CID: 2774318

CALCULATED PROPERTIES

• Acid pKa: 12.110953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7140155
• LogD (pH = 7.4): 3.7140076
• Log P: 3.7140155
• Molar Refractivity: 85.9566 cm^3
• Polarizability: 31.945938 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true