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

C20H20N2O6S — CID 3791317

IUPAC5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-12-16(8-13-4-5-15(27-2)9-18(13)28-3)19(23)22(20(24)17(12)10-21)14-6-7-29(25,26)11-14/h4-5,8-9,14H,6-7,11H2,1-3H3
InChIKeySABNFMMATBUCMX-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.48
Rot. Bonds4

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

5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3791317) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3791317
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-12-16(8-13-4-5-15(27-2)9-18(13)28-3)19(23)22(20(24)17(12)10-21)14-6-7-29(25,26)11-14/h4-5,8-9,14H,6-7,11H2,1-3H3
InChIKeySABNFMMATBUCMX-UHFFFAOYSA-N
XLogP1.48
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6803764
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798
1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3588568
(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)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109754
(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-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6827495

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3791317) is 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is SABNFMMATBUCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-16(8-13-4-5-15(27-2)9-18(13)28-3)19(23)22(20(24)17(12)10-21)14-6-7-29(25,26)11-14/h4-5,8-9,14H,6-7,11H2,1-3H3.
What are the key properties of 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3791317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).