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

• ChemBase ID: 516939
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC1COCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCCC1COCC1
• InChI: InChI=1S/C15H22N2O5S2/c18-14(19)13-11-3-6-16-8-12(11)23-15(13)24(20,21)17-5-1-2-10-4-7-22-9-10/h10,16-17H,1-9H2,(H,18,19)
• InChIKey: BSWSABWGYWYZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395083
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4669366
• LogD (pH = 7.4): -1.5673195
• Log P: -1.4676408
• Molar Refractivity: 90.8707 cm^3
• Polarizability: 35.878567 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: -0.04
• LOG S: -1.9
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6