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

• ChemBase ID: 669391
• Molecular Formular: C22H27N3O4S2
• Molecular Mass: 461.59748
• Monoisotopic Mass: 461.14429836
• SMILES: c1(c(c2c(s1)CN(CC2)C(CCc1c[nH]c2c1cccc2)C)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O4S2/c1-14(8-9-15-12-24-18-7-5-4-6-16(15)18)25-11-10-17-19(13-25)30-22(31(27,28)23-2)20(17)21(26)29-3/h4-7,12,14,23-24H,8-11,13H2,1-3H3
• InChIKey: AUJSAMCJJGHJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[4-(1H-indol-3-yl)butan-2-yl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[4-(1H-indol-3-yl)butan-2-yl]-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[3-(1H-indol-3-yl)-1-methylpropyl]-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8307543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2342465
• LogD (pH = 7.4): 3.5126457
• Log P: 3.416456
• Molar Refractivity: 122.5139 cm^3
• Polarizability: 48.89152 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.08
• LOG S: -4.33
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 6