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

• ChemBase ID: 376195
• Molecular Formular: C24H29N3O4S2
• Molecular Mass: 487.63476
• Monoisotopic Mass: 487.15994842
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1[nH]c3c(c1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(=C)C)CC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N3O4S2/c1-5-27(13-16(2)3)33(29,30)24-22(23(28)31-4)19-10-11-26(15-21(19)32-24)14-18-12-17-8-6-7-9-20(17)25-18/h6-9,12,25H,2,5,10-11,13-15H2,1,3-4H3
• InChIKey: LEMIYVNTKCKZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7847497
• LogD (pH = 7.4): 4.157334
• Log P: 4.1649237
• Molar Refractivity: 131.7066 cm^3
• Polarizability: 52.40088 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.24
• LOG S: -4.45
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6