N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(thiophen-2-yl)acetamide

• ChemBase ID: 613090
• Molecular Formular: C17H21NOS2
• Molecular Mass: 319.48474
• Monoisotopic Mass: 319.1064563
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C(C)C)Cc1sccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cc1cccs1)C(C)C
• InChI: InChI=1S/C17H21NOS2/c1-13(2)18(17(19)11-16-8-5-9-21-16)12-14-6-4-7-15(10-14)20-3/h4-10,13H,11-12H2,1-3H3
• InChIKey: AYLKCZGZNXDCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(thiophen-2-yl)acetamide
• Synonyms: N-isopropyl-N-[3-(methylthio)benzyl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 4.290358
• Molar Refractivity: 92.41 cm^3
• Polarizability: 35.710026 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.290358
• LogD (pH = 7.4): 4.290358

供应商提供(Chembridge)

• Log P: 3.81
• LOG S: -4.78
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 1
• H Donor: 0