(4E)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224670
• Molecular Formular: C23H27N3O5S
• Molecular Mass: 457.54258
• Monoisotopic Mass: 457.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H27N3O5S/c1-12(8-10-17(27)24-23-26-25-21(32-23)14-5-4-6-14)7-9-15-19(28)18-16(11-31-22(18)29)13(2)20(15)30-3/h7,14,28H,4-6,8-11H2,1-3H3,(H,24,26,27)/b12-7+
• InChIKey: GLTWPPIZWMOLKV-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280580
• PubChem CID: 52905189

CALCULATED PROPERTIES

• Acid pKa: 9.676379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.7685957
• LogD (pH = 7.4): 4.766366
• Log P: 4.7686253
• Molar Refractivity: 124.7561 cm^3
• Polarizability: 45.90724 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds