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5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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ChemBase ID:
200661
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Molecular Formular:
C18H20N2O6S
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Molecular Mass:
392.4262
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Monoisotopic Mass:
392.10420737
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SMILES and InChIs
SMILES:
c1(c(n(c(=S)n(c1=O)CC)CC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)OC2c1c(O)n(CC)c(=S)n(c1=O)CC
InChI:
InChI=1S/C18H20N2O6S/c1-5-19-15(21)12(16(22)20(6-2)18(19)27)13-9-7-8-10(24-3)14(25-4)11(9)17(23)26-13/h7-8,13,21H,5-6H2,1-4H3
InChIKey:
JHCDLTNAIHUDEW-UHFFFAOYSA-N
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Cite this record
CBID:200661 http://www.chembase.cn/molecule-200661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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IUPAC Traditional name
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5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.599935
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.204069
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LogD (pH = 7.4)
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1.3741175
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Log P
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2.2372591
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Molar Refractivity
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111.6343 cm3
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Polarizability
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39.28473 Å3
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Polar Surface Area
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88.54 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent