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

• ChemBase ID: 424926
• Molecular Formular: C13H19N3O4S2
• Molecular Mass: 345.43766
• Monoisotopic Mass: 345.0816981
• SMILES: c1(S(=O)(=O)N2CCN(CC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H19N3O4S2/c1-15-4-6-16(7-5-15)22(19,20)13-11(12(17)18)9-2-3-14-8-10(9)21-13/h14H,2-8H2,1H3,(H,17,18)
• InChIKey: PJUNMIMSSZMGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5845253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6619403
• LogD (pH = 7.4): -2.3581913
• Log P: -2.318521
• Molar Refractivity: 83.923 cm^3
• Polarizability: 33.0141 Å^3
• Polar Surface Area: 89.95 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: -0.11
• LOG S: -1.62
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2