methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 849448
• Molecular Formular: C22H22N4O5S2
• Molecular Mass: 486.56388
• Monoisotopic Mass: 486.10316182
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)c1cnccn1
• InChI: InChI=1S/C22H22N4O5S2/c1-13-8-14(2)10-15(9-13)25-33(29,30)22-19(21(28)31-3)16-4-7-26(12-18(16)32-22)20(27)17-11-23-5-6-24-17/h5-6,8-11,25H,4,7,12H2,1-3H3
• InChIKey: MWBNIKXJBDUWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.694036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.398787
• LogD (pH = 7.4): 1.7007002
• Log P: 2.5829678
• Molar Refractivity: 123.1559 cm^3
• Polarizability: 47.40101 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -4.41
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 4