methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 832288
• Molecular Formular: C19H24N4O5S3
• Molecular Mass: 484.61266
• Monoisotopic Mass: 484.09088289
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(C(=O)c1nsnc1)CC2)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1nsnc1)CC1CC1
• InChI: InChI=1S/C19H24N4O5S3/c1-3-7-23(10-12-4-5-12)31(26,27)19-16(18(25)28-2)13-6-8-22(11-15(13)29-19)17(24)14-9-20-30-21-14/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: QVNJJWGXJWARTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[cyclopropylmethyl(propyl)sulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-6-(1,2,5-thiadiazol-3-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5995467
• LogD (pH = 7.4): 2.5995467
• Log P: 2.5995467
• Molar Refractivity: 118.4972 cm^3
• Polarizability: 45.318863 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.13
• LOG S: -2.64
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5