4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile

C24H16N2O3S — CID 110558095

IUPAC4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H16N2O3S/c1-29-19-13-9-17(10-14-19)21-22(30-20-5-3-2-4-6-20)24(28)26(23(21)27)18-11-7-16(15-25)8-12-18/h2-14H,1H3
InChIKeyZZCNVKKZQRQOGZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.64
Rot. Bonds5

About 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile

4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile (PubChem CID 110558095) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
PubChem CID110558095
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H16N2O3S/c1-29-19-13-9-17(10-14-19)21-22(30-20-5-3-2-4-6-20)24(28)26(23(21)27)18-11-7-16(15-25)8-12-18/h2-14H,1H3
InChIKeyZZCNVKKZQRQOGZ-UHFFFAOYSA-N
XLogP4.64
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile (CID 110558095) is 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile is COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile?
The InChIKey is ZZCNVKKZQRQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c1-29-19-13-9-17(10-14-19)21-22(30-20-5-3-2-4-6-20)24(28)26(23(21)27)18-11-7-16(15-25)8-12-18/h2-14H,1H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile?
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110558095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).