1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one

C15H16N2O3S — CID 91184045

IUPAC1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C=C=C2C=COC=C2)c(=O)n(CC)c1=S
InChIInChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)6-5-11-7-9-20-10-8-11/h6-10,18H,3-4H2,1-2H3
InChIKeyJZSUZWYOGUCOTN-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.72
Rot. Bonds3

About 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 91184045) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID91184045
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C=C=C2C=COC=C2)c(=O)n(CC)c1=S
InChIInChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)6-5-11-7-9-20-10-8-11/h6-10,18H,3-4H2,1-2H3
InChIKeyJZSUZWYOGUCOTN-UHFFFAOYSA-N
XLogP2.72
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1211882
5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91475635
5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 43834908
5-[(2E,4E)-5-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10139620
5-[(2E,4E,6E)-7-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22967665
methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
CID 90961395
5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135882486
2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile
CID 149270667
N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135538404
5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
CID 159211085
1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657988
5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile
CID 136648805

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one (CID 91184045) is 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C=C=C2C=COC=C2)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JZSUZWYOGUCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)6-5-11-7-9-20-10-8-11/h6-10,18H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 304.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91184045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).