2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 492487
• Molecular Formular: C14H14ClNOS2
• Molecular Mass: 311.85006
• Monoisotopic Mass: 311.02053375
• SMILES: c1(cscc1)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccsc1)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H14ClNOS2/c15-13-4-2-1-3-12(13)9-19-10-14(17)16-7-11-5-6-18-8-11/h1-6,8H,7,9-10H2,(H,16,17)
• InChIKey: RWICYZFPQWOARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5366173
• LogD (pH = 7.4): 3.5366173
• Log P: 3.5366173
• Molar Refractivity: 83.0278 cm^3
• Polarizability: 32.084183 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.77
• LOG S: -4.69
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6