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

• ChemBase ID: 390289
• Molecular Formular: C13H18N2O4S2
• Molecular Mass: 330.42302
• Monoisotopic Mass: 330.07079907
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O4S2/c1-8-3-2-6-15(8)21(18,19)13-11(12(16)17)9-4-5-14-7-10(9)20-13/h8,14H,2-7H2,1H3,(H,16,17)
• InChIKey: QZOHCBVMTAOBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2872221
• LogD (pH = 7.4): -1.3758985
• Log P: -1.2880306
• Molar Refractivity: 79.8327 cm^3
• Polarizability: 31.485674 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: 0.67
• LOG S: -2.18
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2