(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]hex-4-enamide

• ChemBase ID: 225007
• Molecular Formular: C23H29N3O5S
• Molecular Mass: 459.55846
• Monoisotopic Mass: 459.18279204
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)C(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H29N3O5S/c1-12(2)21-25-26-23(32-21)24-17(27)10-8-13(3)7-9-15-19(29-5)14(4)16-11-31-22(28)18(16)20(15)30-6/h7,12H,8-11H2,1-6H3,(H,24,26,27)/b13-7+
• InChIKey: FQNFQROYAYRAAU-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280917
• PubChem CID: 52905567

CALCULATED PROPERTIES

• Acid pKa: 10.442373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2836704
• LogD (pH = 7.4): 4.2833023
• Log P: 4.283676
• Molar Refractivity: 126.4396 cm^3
• Polarizability: 46.691643 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