5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile

C20H18N4O2S2 — CID 136648805

IUPAC5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile
SMILES[H]/N=C1\SC(=Cc2c(O)n(CC)c(=S)n(CC)c2=O)C(c2ccccc2)=C1C#N
InChIInChI=1S/C20H18N4O2S2/c1-3-23-18(25)13(19(26)24(4-2)20(23)27)10-15-16(12-8-6-5-7-9-12)14(11-21)17(22)28-15/h5-10,22,25H,3-4H2,1-2H3/b15-10?,22-17-
InChIKeyCZUMCBQTMUMFSN-YYWBYSFZSA-N
MW410.52 g/mol
LogP4.17
Rot. Bonds4

About 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile

5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile (PubChem CID 136648805) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile
PubChem CID136648805
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile
SMILES[H]/N=C1\SC(=Cc2c(O)n(CC)c(=S)n(CC)c2=O)C(c2ccccc2)=C1C#N
InChIInChI=1S/C20H18N4O2S2/c1-3-23-18(25)13(19(26)24(4-2)20(23)27)10-15-16(12-8-6-5-7-9-12)14(11-21)17(22)28-15/h5-10,22,25H,3-4H2,1-2H3/b15-10?,22-17-
InChIKeyCZUMCBQTMUMFSN-YYWBYSFZSA-N
XLogP4.17
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 174108446
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
1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135921196
2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile
CID 149270667
1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one
CID 91184045
1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657988
6-hydroxy-5-methanimidoyl-1,3-bis(2-phenylethyl)pyrimidine-2,4-dione
CID 4244746
N'-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135538404
5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135882486
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-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5265090
1-ethyl-5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316094

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile (CID 136648805) is 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile is [H]/N=C1\SC(=Cc2c(O)n(CC)c(=S)n(CC)c2=O)C(c2ccccc2)=C1C#N.
What is the InChIKey of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile?
The InChIKey is CZUMCBQTMUMFSN-YYWBYSFZSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-3-23-18(25)13(19(26)24(4-2)20(23)27)10-15-16(12-8-6-5-7-9-12)14(11-21)17(22)28-15/h5-10,22,25H,3-4H2,1-2H3/b15-10?,22-17-.
What are the key properties of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile?
5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-2-imino-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 136648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).