4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile

C21H18N2O4S — CID 110565064

IUPAC4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCSC1=C(c2ccc(OC)c(OC)c2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H18N2O4S/c1-4-28-19-18(14-7-10-16(26-2)17(11-14)27-3)20(24)23(21(19)25)15-8-5-13(12-22)6-9-15/h5-11H,4H2,1-3H3
InChIKeyRKPORVZWWIBPII-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.61
Rot. Bonds6

About 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110565064) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110565064
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCSC1=C(c2ccc(OC)c(OC)c2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H18N2O4S/c1-4-28-19-18(14-7-10-16(26-2)17(11-14)27-3)20(24)23(21(19)25)15-8-5-13(12-22)6-9-15/h5-11H,4H2,1-3H3
InChIKeyRKPORVZWWIBPII-UHFFFAOYSA-N
XLogP3.61
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110564667
4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110597260
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110565064) is 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile is CCSC1=C(c2ccc(OC)c(OC)c2)C(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is RKPORVZWWIBPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-4-28-19-18(14-7-10-16(26-2)17(11-14)27-3)20(24)23(21(19)25)15-8-5-13(12-22)6-9-15/h5-11H,4H2,1-3H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 394.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110565064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).