2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 786537
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: C(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C18H21N3O2S2/c1-19-17(22)16-9-8-15(25-16)14-7-4-10-21(14)18(23)20-12-5-3-6-13(11-12)24-2/h3,5-6,8-9,11,14H,4,7,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MRXCPAMXMSYDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-[3-(methylthio)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2626548
• LogD (pH = 7.4): 3.2626538
• Log P: 3.2626548
• Molar Refractivity: 104.6229 cm^3
• Polarizability: 38.97986 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.91
• LOG S: -3.57
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4