3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

C25H24N2O4S — CID 110590514

IUPAC3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(OC)cc3)C2=O)c1
InChIInChI=1S/C25H24N2O4S/c1-3-31-20-7-4-6-18(16-20)26-23-22(21-8-5-15-32-21)24(28)27(25(23)29)14-13-17-9-11-19(30-2)12-10-17/h4-12,15-16,26H,3,13-14H2,1-2H3
InChIKeyXLXJHVNPZBQVOE-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.59
Rot. Bonds9

About 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590514) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590514
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(OC)cc3)C2=O)c1
InChIInChI=1S/C25H24N2O4S/c1-3-31-20-7-4-6-18(16-20)26-23-22(21-8-5-15-32-21)24(28)27(25(23)29)14-13-17-9-11-19(30-2)12-10-17/h4-12,15-16,26H,3,13-14H2,1-2H3
InChIKeyXLXJHVNPZBQVOE-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591258
3-(3-methoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600377
3-anilino-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590889
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590514) is 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(OC)cc3)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is XLXJHVNPZBQVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-31-20-7-4-6-18(16-20)26-23-22(21-8-5-15-32-21)24(28)27(25(23)29)14-13-17-9-11-19(30-2)12-10-17/h4-12,15-16,26H,3,13-14H2,1-2H3.
What are the key properties of 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 448.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).