4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C26H20N2O3S — CID 110548005

IUPAC4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)21-12-8-18(16-27)9-13-21/h3-15H,2,17H2,1H3
InChIKeyYFFYHUCYGZGZRC-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.17
Rot. Bonds7

About 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110548005) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110548005
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)21-12-8-18(16-27)9-13-21/h3-15H,2,17H2,1H3
InChIKeyYFFYHUCYGZGZRC-UHFFFAOYSA-N
XLogP5.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.17
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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
N-[4-[4-benzylsulfanyl-1-(4-cyanophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563673
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110583383
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573739
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455

Frequently Asked Questions

What is the IUPAC name of 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110548005) is 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is CCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is YFFYHUCYGZGZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)21-12-8-18(16-27)9-13-21/h3-15H,2,17H2,1H3.
What are the key properties of 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110548005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).