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

• ChemBase ID: 743975
• Molecular Formular: C17H20N2O5S2
• Molecular Mass: 396.4811
• Monoisotopic Mass: 396.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H20N2O5S2/c1-24-13-5-3-2-4-11(13)6-9-19-26(22,23)17-15(16(20)21)12-7-8-18-10-14(12)25-17/h2-5,18-19H,6-10H2,1H3,(H,20,21)
• InChIKey: VDQTWQKZHANHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395054
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.47782895
• LogD (pH = 7.4): -0.57824993
• Log P: -0.4785327
• Molar Refractivity: 98.807 cm^3
• Polarizability: 38.7618 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.47
• LOG S: -3.35
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6