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

• ChemBase ID: 786346
• Molecular Formular: C22H28N2O4S2
• Molecular Mass: 448.59872
• Monoisotopic Mass: 448.14904939
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C22H28N2O4S2/c1-5-24(13-16(2)3)30(26,27)22-20(21(25)28-4)18-11-12-23(15-19(18)29-22)14-17-9-7-6-8-10-17/h6-10H,2,5,11-15H2,1,3-4H3
• InChIKey: RNANVLSZYUMPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-benzyl-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-benzyl-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-benzyl-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: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5767615
• LogD (pH = 7.4): 4.1315775
• Log P: 4.1461606
• Molar Refractivity: 120.7426 cm^3
• Polarizability: 47.216835 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.25
• LOG S: -3.11
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6