2-(2,3-dihydro-1H-isoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 378338
• Molecular Formular: C16H16N2O4S2
• Molecular Mass: 364.43924
• Monoisotopic Mass: 364.055149
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O4S2/c19-15(20)14-12-5-6-17-7-13(12)23-16(14)24(21,22)18-8-10-3-1-2-4-11(10)9-18/h1-4,17H,5-9H2,(H,19,20)
• InChIKey: MRGADVREJMBUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(1,3-dihydroisoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6338918
• LogD (pH = 7.4): -0.7227586
• Log P: -0.63469785
• Molar Refractivity: 91.0401 cm^3
• Polarizability: 35.494553 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.92
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2