methyl 6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 405542
• Molecular Formular: C21H30N4O4S2
• Molecular Mass: 466.6173
• Monoisotopic Mass: 466.17084746
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(n(nc1)C)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cnn(c1C)C)CC(=C)C
• InChI: InChI=1S/C21H30N4O4S2/c1-7-25(11-14(2)3)31(27,28)21-19(20(26)29-6)17-8-9-24(13-18(17)30-21)12-16-10-22-23(5)15(16)4/h10H,2,7-9,11-13H2,1,3-6H3
• InChIKey: GCPRMOROFQKNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4229078
• LogD (pH = 7.4): 2.7668412
• Log P: 2.7735817
• Molar Refractivity: 134.7957 cm^3
• Polarizability: 47.595524 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.81
• LOG S: -2.94
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6