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

• ChemBase ID: 778673
• Molecular Formular: C13H18N4O5S2
• Molecular Mass: 374.43582
• Monoisotopic Mass: 374.0718617
• SMILES: c1(S(=O)(=O)N2CCN(C(=O)N)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: NC(=O)N1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N4O5S2/c14-13(20)16-3-5-17(6-4-16)24(21,22)12-10(11(18)19)8-1-2-15-7-9(8)23-12/h15H,1-7H2,(H2,14,20)(H,18,19)
• InChIKey: XUYKPNGRNPWTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3691266
• LogD (pH = 7.4): -3.4577749
• Log P: -3.3699355
• Molar Refractivity: 86.8709 cm^3
• Polarizability: 33.9697 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.95
• LOG S: -1.57
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 2