3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

C26H20N2O3S — CID 110592009

IUPAC3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-2-31-19-14-12-18(13-15-19)27-24-23(22-11-6-16-32-22)25(29)28(26(24)30)21-10-5-8-17-7-3-4-9-20(17)21/h3-16,27H,2H2,1H3
InChIKeyWWKSCAPTRBJSPE-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.70
Rot. Bonds6

About 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592009) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592009
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-2-31-19-14-12-18(13-15-19)27-24-23(22-11-6-16-32-22)25(29)28(26(24)30)21-10-5-8-17-7-3-4-9-20(17)21/h3-16,27H,2H2,1H3
InChIKeyWWKSCAPTRBJSPE-UHFFFAOYSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
1-(2,3-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592498
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592009) is 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WWKSCAPTRBJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-2-31-19-14-12-18(13-15-19)27-24-23(22-11-6-16-32-22)25(29)28(26(24)30)21-10-5-8-17-7-3-4-9-20(17)21/h3-16,27H,2H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 440.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).