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

• ChemBase ID: 655425
• Molecular Formular: C15H21N3O5S2
• Molecular Mass: 387.47434
• Monoisotopic Mass: 387.09226279
• SMILES: c1(S(=O)(=O)N2CC(C(=O)NCC)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCNC(=O)C1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-2-17-13(19)9-4-6-18(8-9)25(22,23)15-12(14(20)21)10-3-5-16-7-11(10)24-15/h9,16H,2-8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: QSXOZDIBJFWPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389816
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5516047
• LogD (pH = 7.4): -2.6402035
• Log P: -2.5524144
• Molar Refractivity: 92.9673 cm^3
• Polarizability: 36.438046 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.68
• LOG S: -2.75
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4