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

• ChemBase ID: 224944
• Molecular Formular: C22H27N3O6S
• Molecular Mass: 461.53128
• Monoisotopic Mass: 461.1620566
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)COC)\C)OC)C)COC2=O
• Canonical SMILES: COCc1nnc(s1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C22H27N3O6S/c1-12(7-9-16(26)23-22-25-24-17(32-22)11-28-3)6-8-14-19(29-4)13(2)15-10-31-21(27)18(15)20(14)30-5/h6H,7-11H2,1-5H3,(H,23,25,26)/b12-6+
• InChIKey: NHSLXFFQRQKBHL-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280854
• PubChem CID: 52905497

CALCULATED PROPERTIES

• Acid pKa: 10.325781
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8660264
• LogD (pH = 7.4): 2.8655434
• Log P: 2.8660326
• Molar Refractivity: 123.6916 cm^3
• Polarizability: 45.67126 Å^3
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds