2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

C25H25N3O4S — CID 3982945

IUPAC2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C25H25N3O4S/c1-4-27-23(29)20(24(30)28(5-2)25(27)33)13-17-11-12-21(22(14-17)31-6-3)32-16-19-10-8-7-9-18(19)15-26/h7-14H,4-6,16H2,1-3H3
InChIKeyYTLOHYAATNSHTK-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.91
Rot. Bonds8

About 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 3982945) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
PubChem CID3982945
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C25H25N3O4S/c1-4-27-23(29)20(24(30)28(5-2)25(27)33)13-17-11-12-21(22(14-17)31-6-3)32-16-19-10-8-7-9-18(19)15-26/h7-14H,4-6,16H2,1-3H3
InChIKeyYTLOHYAATNSHTK-UHFFFAOYSA-N
XLogP3.91
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 6250923
methyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642327
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126026638
2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1003898
methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126073444
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126013438
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110077
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18774056
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126382973
2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124665213
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 3982945) is 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is YTLOHYAATNSHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-27-23(29)20(24(30)28(5-2)25(27)33)13-17-11-12-21(22(14-17)31-6-3)32-16-19-10-8-7-9-18(19)15-26/h7-14H,4-6,16H2,1-3H3.
What are the key properties of 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 463.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 3982945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).