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164280485 molecular structure
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(4E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224575
Molecular Formular: C22H25N3O5S
Molecular Mass: 443.516
Monoisotopic Mass: 443.15149192
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)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(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C22H25N3O5S/c1-11(5-9-16(26)23-22-25-24-20(31-22)13-6-7-13)4-8-14-18(27)17-15(10-30-21(17)28)12(2)19(14)29-3/h4,13,27H,5-10H2,1-3H3,(H,23,25,26)/b11-4+
InChIKey:
UJOCDGPCTUYAFG-NYYWCZLTSA-N

Cite this record

CBID:224575 http://www.chembase.cn/molecule-224575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-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-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280485
PubChem CID
52905109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.6763735  H Acceptors
H Donor LogD (pH = 5.5) 4.324027 
LogD (pH = 7.4) 4.3217974  Log P 4.324056 
Molar Refractivity 120.1551 cm3 Polarizability 44.07692 Å3
Polar Surface Area 110.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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