1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione

C21H21NO3S — CID 110573739

IUPAC1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCC)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO3S/c1-4-25-17-12-10-16(11-13-17)22-20(23)18(19(21(22)24)26-5-2)15-8-6-14(3)7-9-15/h6-13H,4-5H2,1-3H3
InChIKeyBFDONQBDAWNOFI-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione

1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573739) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573739
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCC)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO3S/c1-4-25-17-12-10-16(11-13-17)22-20(23)18(19(21(22)24)26-5-2)15-8-6-14(3)7-9-15/h6-13H,4-5H2,1-3H3
InChIKeyBFDONQBDAWNOFI-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.43
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

1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110546097
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573739) is 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(SCC)=C(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is BFDONQBDAWNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-4-25-17-12-10-16(11-13-17)22-20(23)18(19(21(22)24)26-5-2)15-8-6-14(3)7-9-15/h6-13H,4-5H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 367.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).