5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[3-(methylsulfanyl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 599808
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: N1(C(c2sc(C(=O)Nc3cc(SC)ccc3)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C18H21N3O2S2/c1-24-13-5-2-4-12(10-13)20-18(23)16-8-7-15(25-16)14-6-3-9-21(14)17(22)11-19/h2,4-5,7-8,10,14H,3,6,9,11,19H2,1H3,(H,20,23)
• InChIKey: UNRYOAROXKDVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[3-(methylsulfanyl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[3-(methylsulfanyl)phenyl]thiophene-2-carboxamide
• Synonyms: 5-(1-glycyl-2-pyrrolidinyl)-N-[3-(methylthio)phenyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.039034877
• LogD (pH = 7.4): 1.6451254
• Log P: 2.4483943
• Molar Refractivity: 104.4092 cm^3
• Polarizability: 39.555546 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.34
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5