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

• ChemBase ID: 398434
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O5S2/c1-23-12-5-3-2-4-10(12)8-18-25(21,22)16-14(15(19)20)11-6-7-17-9-13(11)24-16/h2-5,17-18H,6-9H2,1H3,(H,19,20)
• InChIKey: VRFAURHMIAGQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394406
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.76648897
• LogD (pH = 7.4): -0.86743546
• Log P: -0.76718724
• Molar Refractivity: 94.052 cm^3
• Polarizability: 36.932632 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