(4E)-6-(4,6-dimethoxy-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: 224982
• Molecular Formular: C21H25N3O5S
• Molecular Mass: 431.5053
• Monoisotopic Mass: 431.15149192
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H25N3O5S/c1-11(7-9-16(25)22-21-24-23-13(3)30-21)6-8-14-18(27-4)12(2)15-10-29-20(26)17(15)19(14)28-5/h6H,7-10H2,1-5H3,(H,22,24,25)/b11-6+
• InChIKey: GMPHFBKHWKFKKS-IZZDOVSWSA-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-methyl-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)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280892
• PubChem CID: 52905538

CALCULATED PROPERTIES

• Acid pKa: 10.453235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.040148
• LogD (pH = 7.4): 3.0397892
• Log P: 3.0401542
• Molar Refractivity: 117.2382 cm^3
• Polarizability: 43.028957 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds