methyl 6-benzyl-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 735198
• Molecular Formular: C20H24N2O4S2
• Molecular Mass: 420.54556
• Monoisotopic Mass: 420.11774926
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4S2/c1-26-19(23)18-16-9-12-21(13-15-7-3-2-4-8-15)14-17(16)27-20(18)28(24,25)22-10-5-6-11-22/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: DFOMXRXAKOOUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-benzyl-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-benzyl-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-benzyl-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6505852
• LogD (pH = 7.4): 3.205931
• Log P: 3.2205389
• Molar Refractivity: 110.0903 cm^3
• Polarizability: 43.0704 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.18
• LOG S: -2.84
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4