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

C23H28N4O4S2 — CID 22967665

IUPAC5-[(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
SMILESCCN1C(=O)C(=C/C=C/C=C/C=C/c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C23H28N4O4S2/c1-5-24-18(28)16(19(29)25(6-2)22(24)32)14-12-10-9-11-13-15-17-20(30)26(7-3)23(33)27(8-4)21(17)31/h9-15,28H,5-8H2,1-4H3/b10-9+,13-11+,14-12+
InChIKeyVFGFMZKZJCVHEK-RODRCMNRSA-N
MW488.64 g/mol
LogP3.17
Rot. Bonds8

About 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

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 (PubChem CID 22967665) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID22967665
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name5-[(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
SMILESCCN1C(=O)C(=C/C=C/C=C/C=C/c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C23H28N4O4S2/c1-5-24-18(28)16(19(29)25(6-2)22(24)32)14-12-10-9-11-13-15-17-20(30)26(7-3)23(33)27(8-4)21(17)31/h9-15,28H,5-8H2,1-4H3/b10-9+,13-11+,14-12+
InChIKeyVFGFMZKZJCVHEK-RODRCMNRSA-N
XLogP3.17
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90956861
1,3-diethyl-5-prop-2-enylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15799910
5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59696127
1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 78092278
1,3-diethyl-6-hydroxy-5-(2-pyran-4-ylideneethenyl)-2-sulfanylidenepyrimidin-4-one
CID 91184045
5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667925
sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
CID 23553976
5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1211882
1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 73458390
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)C(=C/C=C/C=C/C=C/c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S.
What is the InChIKey of 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?
The InChIKey is VFGFMZKZJCVHEK-RODRCMNRSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-5-24-18(28)16(19(29)25(6-2)22(24)32)14-12-10-9-11-13-15-17-20(30)26(7-3)23(33)27(8-4)21(17)31/h9-15,28H,5-8H2,1-4H3/b10-9+,13-11+,14-12+.
What are the key properties of 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?
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 has a molecular weight of 488.64 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22967665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).