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

• ChemBase ID: 224745
• Molecular Formular: C20H23N3O5S
• Molecular Mass: 417.47872
• Monoisotopic Mass: 417.13584185
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C20H23N3O5S/c1-10(6-8-15(24)21-20-23-22-12(3)29-20)5-7-13-17(25)16-14(9-28-19(16)26)11(2)18(13)27-4/h5,25H,6-9H2,1-4H3,(H,21,23,24)/b10-5+
• InChIKey: VRHTXFWRJFHNEW-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280655
• PubChem CID: 52905267

CALCULATED PROPERTIES

• Acid pKa: 9.678839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5442302
• LogD (pH = 7.4): 3.5420136
• Log P: 3.5442603
• Molar Refractivity: 112.7559 cm^3
• Polarizability: 41.131073 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds