4-hydroxy-7-methyl-5-(2-methylpropyl)-2H,3H-1λ6,6-[1λ6]thieno[2,3-c]pyridine-1,1,3-trione

• ChemBase ID: 215726
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)c2c(C(=O)C1)c(c(nc2C)CC(C)C)O
• Canonical SMILES: CC(Cc1nc(C)c2c(c1O)C(=O)CS2(=O)=O)C
• InChI: InChI=1S/C12H15NO4S/c1-6(2)4-8-11(15)10-9(14)5-18(16,17)12(10)7(3)13-8/h6,15H,4-5H2,1-3H3
• InChIKey: IVURNCQWOKODHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-5-(2-methylpropyl)-2H,3H-1λ^6,6-[1λ^6]thieno[2,3-c]pyridine-1,1,3-trione
• IUPAC Traditional name: 4-hydroxy-7-methyl-5-(2-methylpropyl)-2H-1λ^6,6-[1λ^6]thieno[2,3-c]pyridine-1,1,3-trione

Database IDs

• PubChem SID: 164271636
• PubChem CID: 928627

CALCULATED PROPERTIES

• Acid pKa: 7.75782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.350367
• LogD (pH = 7.4): 1.1948313
• Log P: 1.3527248
• Molar Refractivity: 66.4398 cm^3
• Polarizability: 26.32112 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds