methyl 6-[(3-chlorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 351812
• Molecular Formular: C21H25ClN2O5S2
• Molecular Mass: 485.0166
• Monoisotopic Mass: 484.08934159
• SMILES: c1(c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O5S2/c1-28-20(25)19-17-7-8-24(12-14-4-2-5-15(22)10-14)13-18(17)30-21(19)31(26,27)23-11-16-6-3-9-29-16/h2,4-5,10,16,23H,3,6-9,11-13H2,1H3
• InChIKey: ACUDGZRAQKFBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3-chlorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(3-chlorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3-chlorobenzyl)-2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.706417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3397508
• LogD (pH = 7.4): 3.4575222
• Log P: 3.613699
• Molar Refractivity: 120.7121 cm^3
• Polarizability: 47.54375 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.02
• LOG S: -4.23
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6