5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 617139
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: C(=O)(N1C(c2sc(C(=O)N)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C16H17N3O2S2/c1-22-15-10(4-2-8-18-15)16(21)19-9-3-5-11(19)12-6-7-13(23-12)14(17)20/h2,4,6-8,11H,3,5,9H2,1H3,(H2,17,20)
• InChIKey: DEDORRCZXHCTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.27

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.490465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3619657
• LogD (pH = 7.4): 2.362236
• Log P: 2.3622391
• Molar Refractivity: 93.4215 cm^3
• Polarizability: 34.946617 Å^3
• Polar Surface Area: 76.29 Å^2