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

• ChemBase ID: 422715
• Molecular Formular: C15H21N3O5S2
• Molecular Mass: 387.47434
• Monoisotopic Mass: 387.09226279
• SMILES: c1(S(=O)(=O)N2CC(N(C(=O)C)C)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(=O)N(C1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C15H21N3O5S2/c1-9(19)17(2)10-4-6-18(8-10)25(22,23)15-13(14(20)21)11-3-5-16-7-12(11)24-15/h10,16H,3-8H2,1-2H3,(H,20,21)
• InChIKey: IPBWFAHMJNFIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9158545
• LogD (pH = 7.4): -3.0044768
• Log P: -2.916664
• Molar Refractivity: 92.7298 cm^3
• Polarizability: 36.438046 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.91
• LOG S: -2.56
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3