4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C25H17ClN2O2S — CID 110550739

IUPAC4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H17ClN2O2S/c1-15-3-6-18(13-16(15)2)22-23(31-21-11-7-19(26)8-12-21)25(30)28(24(22)29)20-9-4-17(14-27)5-10-20/h3-13H,1-2H3
InChIKeyJQJWSNIINJYORB-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.91
Rot. Bonds4

About 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110550739) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110550739
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H17ClN2O2S/c1-15-3-6-18(13-16(15)2)22-23(31-21-11-7-19(26)8-12-21)25(30)28(24(22)29)20-9-4-17(14-27)5-10-20/h3-13H,1-2H3
InChIKeyJQJWSNIINJYORB-UHFFFAOYSA-N
XLogP5.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550560
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110550739) is 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is Cc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is JQJWSNIINJYORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c1-15-3-6-18(13-16(15)2)22-23(31-21-11-7-19(26)8-12-21)25(30)28(24(22)29)20-9-4-17(14-27)5-10-20/h3-13H,1-2H3.
What are the key properties of 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 444.94 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110550739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).