2-{ethyl[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 539451
• Molecular Formular: C16H25N3O4S2
• Molecular Mass: 387.5174
• Monoisotopic Mass: 387.1286483
• SMILES: c1(S(=O)(=O)N(CCN2CCCC2)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCN1CCCC1
• InChI: InChI=1S/C16H25N3O4S2/c1-2-19(10-9-18-7-3-4-8-18)25(22,23)16-14(15(20)21)12-5-6-17-11-13(12)24-16/h17H,2-11H2,1H3,(H,20,21)
• InChIKey: LCPTZXNANBXZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{ethyl[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{ethyl[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[ethyl(2-pyrrolidin-1-ylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5857508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2235677
• LogD (pH = 7.4): -1.6879908
• Log P: -1.6476495
• Molar Refractivity: 98.1816 cm^3
• Polarizability: 38.492027 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.36
• LOG S: -3.19
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6