methyl 6-[(3,4-dimethylphenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 543083
• Molecular Formular: C22H30N2O5S2
• Molecular Mass: 466.614
• Monoisotopic Mass: 466.15961407
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(Cc1cc(c(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H30N2O5S2/c1-14-6-7-17(10-15(14)2)11-24-9-8-18-19(12-24)30-22(20(18)21(25)29-5)31(26,27)23-16(3)13-28-4/h6-7,10,16,23H,8-9,11-13H2,1-5H3
• InChIKey: AOQVBIJYGGJTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3,4-dimethylphenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(3,4-dimethylphenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3,4-dimethylbenzyl)-2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.70871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2728531
• LogD (pH = 7.4): 3.8109272
• Log P: 3.8629065
• Molar Refractivity: 123.1973 cm^3
• Polarizability: 48.027954 Å^3
• Polar Surface Area: 84.94 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: 3.99
• LOG S: -3.79
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6