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

• ChemBase ID: 497889
• Molecular Formular: C22H27ClN2O5S2
• Molecular Mass: 499.04318
• Monoisotopic Mass: 498.10499165
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(ccc(c1)Cl)O)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(Cl)ccc1O)CC(=C)C
• InChI: InChI=1S/C22H27ClN2O5S2/c1-5-25(11-14(2)3)32(28,29)22-20(21(27)30-4)17-8-9-24(13-19(17)31-22)12-15-10-16(23)6-7-18(15)26/h6-7,10,26H,2,5,8-9,11-13H2,1,3-4H3
• InChIKey: PNOJVVLLOVHJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.172877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7951124
• LogD (pH = 7.4): 4.356092
• Log P: 4.44664
• Molar Refractivity: 127.5283 cm^3
• Polarizability: 49.749416 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.59
• LOG S: -4.02
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6