methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(4-hydroxy-4-methylpentan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 616070
• Molecular Formular: C22H36N2O5S2
• Molecular Mass: 472.66164
• Monoisotopic Mass: 472.20656426
• SMILES: c1(c(c2c(s1)CN(C(CC(O)(C)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(CC(O)(C)C)C
• InChI: InChI=1S/C22H36N2O5S2/c1-15(12-22(2,3)26)24-11-10-17-18(14-24)30-21(19(17)20(25)29-4)31(27,28)23-13-16-8-6-5-7-9-16/h15-16,23,26H,5-14H2,1-4H3
• InChIKey: SEOUSXGICOIGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(4-hydroxy-4-methylpentan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylmethylsulfamoyl)-6-(4-hydroxy-4-methylpentan-2-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-(3-hydroxy-1,3-dimethylbutyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7515664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3047037
• LogD (pH = 7.4): 3.2451243
• Log P: 3.2406156
• Molar Refractivity: 123.4185 cm^3
• Polarizability: 48.852 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.59
• LOG S: -4.46
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7