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

• ChemBase ID: 314829
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: C(=O)(N1C(c2sc(C(=O)N(C)C)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C18H21N3O2S2/c1-20(2)18(23)15-9-8-14(25-15)13-7-5-11-21(13)17(22)12-6-4-10-19-16(12)24-3/h4,6,8-10,13H,5,7,11H2,1-3H3
• InChIKey: SBZFZSQRDMDKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8093176
• LogD (pH = 7.4): 2.809588
• Log P: 2.8095913
• Molar Refractivity: 103.2149 cm^3
• Polarizability: 38.614346 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -3.4
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4