2-{[(3-methoxyphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 509493
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O5S2/c1-23-11-4-2-3-10(7-11)8-18-25(21,22)16-14(15(19)20)12-5-6-17-9-13(12)24-16/h2-4,7,17-18H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: HQHKHFQSXDSHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methoxyphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(3-methoxyphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(3-methoxybenzyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394413
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.76648897
• LogD (pH = 7.4): -0.8674244
• Log P: -0.7671874
• Molar Refractivity: 94.052 cm^3
• Polarizability: 36.93243 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.06
• LOG S: -2.89
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5