methyl 2-[butyl(methyl)sulfamoyl]-6-[(3-chloro-4-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 635066
• Molecular Formular: C21H27ClN2O5S2
• Molecular Mass: 487.03248
• Monoisotopic Mass: 486.10499165
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc(c(cc1)O)Cl)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C21H27ClN2O5S2/c1-4-5-9-23(2)31(27,28)21-19(20(26)29-3)15-8-10-24(13-18(15)30-21)12-14-6-7-17(25)16(22)11-14/h6-7,11,25H,4-5,8-10,12-13H2,1-3H3
• InChIKey: NCXZJAVBTVFVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.92718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2335496
• LogD (pH = 7.4): 4.323499
• Log P: 4.43912
• Molar Refractivity: 123.2086 cm^3
• Polarizability: 48.19217 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: 4.14
• LOG S: -4.14
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5