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

C24H22N2O3S — CID 110591621

IUPAC3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(CC)cc3)C2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-3-16-10-12-18(13-11-16)26-23(27)21(20-9-6-14-30-20)22(24(26)28)25-17-7-5-8-19(15-17)29-4-2/h5-15,25H,3-4H2,1-2H3
InChIKeyUTUZNRZEXZGTIG-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.11
Rot. Bonds7

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

3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591621) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591621
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(CC)cc3)C2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-3-16-10-12-18(13-11-16)26-23(27)21(20-9-6-14-30-20)22(24(26)28)25-17-7-5-8-19(15-17)29-4-2/h5-15,25H,3-4H2,1-2H3
InChIKeyUTUZNRZEXZGTIG-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.11
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

3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591621) is 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(CC)cc3)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is UTUZNRZEXZGTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-16-10-12-18(13-11-16)26-23(27)21(20-9-6-14-30-20)22(24(26)28)25-17-7-5-8-19(15-17)29-4-2/h5-15,25H,3-4H2,1-2H3.
What are the key properties of 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 418.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).