(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile

C22H17ClN2O2S — CID 19113377

IUPAC(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCSc1ccc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-14-18(11-15-7-9-17(28-2)10-8-15)21(26)25(22(27)19(14)12-24)13-16-5-3-4-6-20(16)23/h3-11H,13H2,1-2H3/b18-11+
InChIKeyBSZKSTKUTPAUIU-WOJGMQOQSA-N
MW408.91 g/mol
LogP4.85
Rot. Bonds4

About (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113377) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID19113377
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCSc1ccc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-14-18(11-15-7-9-17(28-2)10-8-15)21(26)25(22(27)19(14)12-24)13-16-5-3-4-6-20(16)23/h3-11H,13H2,1-2H3/b18-11+
InChIKeyBSZKSTKUTPAUIU-WOJGMQOQSA-N
XLogP4.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113389
(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113370
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19113289
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112835
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110927
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110077
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19112002
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110223
(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110493
(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113331
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19113377) is (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile is CSc1ccc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is BSZKSTKUTPAUIU-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14-18(11-15-7-9-17(28-2)10-8-15)21(26)25(22(27)19(14)12-24)13-16-5-3-4-6-20(16)23/h3-11H,13H2,1-2H3/b18-11+.
What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 408.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).