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

C26H26N2O3S — CID 110591681

IUPAC1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3ccc(OCC)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-5-7-18-9-13-20(14-10-18)28-25(29)23(22-8-6-17-32-22)24(26(28)30)27-19-11-15-21(16-12-19)31-4-2/h6,8-17,27H,3-5,7H2,1-2H3
InChIKeyRPZPDKWLMKGXHB-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.89
Rot. Bonds9

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

1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591681) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591681
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3ccc(OCC)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-5-7-18-9-13-20(14-10-18)28-25(29)23(22-8-6-17-32-22)24(26(28)30)27-19-11-15-21(16-12-19)31-4-2/h6,8-17,27H,3-5,7H2,1-2H3
InChIKeyRPZPDKWLMKGXHB-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.89
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

4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622
1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591681) is 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(Nc3ccc(OCC)cc3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RPZPDKWLMKGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-5-7-18-9-13-20(14-10-18)28-25(29)23(22-8-6-17-32-22)24(26(28)30)27-19-11-15-21(16-12-19)31-4-2/h6,8-17,27H,3-5,7H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 446.57 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).