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

• ChemBase ID: 729377
• Molecular Formular: C16H24N2O4S2
• Molecular Mass: 372.50276
• Monoisotopic Mass: 372.11774926
• SMILES: c1(S(=O)(=O)N2CCC(CC2)C(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(C1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C16H24N2O4S2/c1-10(2)11-4-7-18(8-5-11)24(21,22)16-14(15(19)20)12-3-6-17-9-13(12)23-16/h10-11,17H,3-9H2,1-2H3,(H,19,20)
• InChIKey: SBCIHYNCVPTWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2406228
• LogD (pH = 7.4): -0.32920083
• Log P: -0.24143258
• Molar Refractivity: 93.7131 cm^3
• Polarizability: 36.962734 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.73
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3