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

• ChemBase ID: 224948
• Molecular Formular: C23H27N3O5S
• Molecular Mass: 457.54258
• Monoisotopic Mass: 457.16714198
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)C1CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H27N3O5S/c1-12(6-10-17(27)24-23-26-25-21(32-23)14-7-8-14)5-9-15-19(29-3)13(2)16-11-31-22(28)18(16)20(15)30-4/h5,14H,6-11H2,1-4H3,(H,24,26,27)/b12-5+
• InChIKey: TYEYOQHAIZXQRH-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280858
• PubChem CID: 52905501

CALCULATED PROPERTIES

• Acid pKa: 10.438774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8199449
• LogD (pH = 7.4): 3.8195732
• Log P: 3.8199503
• Molar Refractivity: 124.6374 cm^3
• Polarizability: 45.97618 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds