1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C23H24N2O6S — CID 3279984

IUPAC1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H24N2O6S/c1-4-9-31-20-7-6-16(12-21(20)30-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)17-8-10-32(28,29)14-17/h4,6-7,11-12,17H,1,5,8-10,14H2,2-3H3
InChIKeyUZIXAGAGIMXCTA-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.43
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3279984) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3279984
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H24N2O6S/c1-4-9-31-20-7-6-16(12-21(20)30-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)17-8-10-32(28,29)14-17/h4,6-7,11-12,17H,1,5,8-10,14H2,2-3H3
InChIKeyUZIXAGAGIMXCTA-UHFFFAOYSA-N
XLogP2.43
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6517696
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6579509
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3588568
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-1-cyclohexyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112416
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110905
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6374482
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6586814
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6803764

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3279984) is 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is UZIXAGAGIMXCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-9-31-20-7-6-16(12-21(20)30-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)17-8-10-32(28,29)14-17/h4,6-7,11-12,17H,1,5,8-10,14H2,2-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 456.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3279984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).