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

• ChemBase ID: 387159
• Molecular Formular: C14H19N3O5S2
• Molecular Mass: 373.44776
• Monoisotopic Mass: 373.07661272
• SMILES: c1(S(=O)(=O)N2CCN(C(=O)C)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(=O)N1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N3O5S2/c1-9(18)16-4-6-17(7-5-16)24(21,22)14-12(13(19)20)10-2-3-15-8-11(10)23-14/h15H,2-8H2,1H3,(H,19,20)
• InChIKey: GKPPTVDNZMCCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.035581
• LogD (pH = 7.4): -3.1242294
• Log P: -3.03639
• Molar Refractivity: 88.1942 cm^3
• Polarizability: 34.618885 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.63
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2