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

• ChemBase ID: 444465
• Molecular Formular: C23H27N3O4S2
• Molecular Mass: 473.60818
• Monoisotopic Mass: 473.14429836
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(Cc1cn(c3c1cccc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O4S2/c1-24-13-16(17-7-3-4-8-19(17)24)14-25-12-9-18-20(15-25)31-23(21(18)22(27)30-2)32(28,29)26-10-5-6-11-26/h3-4,7-8,13H,5-6,9-12,14-15H2,1-2H3
• InChIKey: JYVWDWNIEDDIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(1-methyl-1H-indol-3-yl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(1-methylindol-3-yl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(1-methyl-1H-indol-3-yl)methyl]-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): 2.5286684
• LogD (pH = 7.4): 3.4945884
• Log P: 3.5429769
• Molar Refractivity: 126.0735 cm^3
• Polarizability: 50.000504 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.63
• LOG S: -4.16
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4