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

C21H24N2O4S — CID 110591181

IUPAC3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccccc2OCC)=C(c2cccs2)C1=O
InChIInChI=1S/C21H24N2O4S/c1-3-26-13-8-12-23-20(24)18(17-11-7-14-28-17)19(21(23)25)22-15-9-5-6-10-16(15)27-4-2/h5-7,9-11,14,22H,3-4,8,12-13H2,1-2H3
InChIKeyOCOSEQLMEHJQHG-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.77
Rot. Bonds10

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

3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591181) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591181
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccccc2OCC)=C(c2cccs2)C1=O
InChIInChI=1S/C21H24N2O4S/c1-3-26-13-8-12-23-20(24)18(17-11-7-14-28-17)19(21(23)25)22-15-9-5-6-10-16(15)27-4-2/h5-7,9-11,14,22H,3-4,8,12-13H2,1-2H3
InChIKeyOCOSEQLMEHJQHG-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591230
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818
1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591876
3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583060
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587849
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
3-(2-ethoxyanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594520

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591181) is 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccccc2OCC)=C(c2cccs2)C1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OCOSEQLMEHJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-26-13-8-12-23-20(24)18(17-11-7-14-28-17)19(21(23)25)22-15-9-5-6-10-16(15)27-4-2/h5-7,9-11,14,22H,3-4,8,12-13H2,1-2H3.
What are the key properties of 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 400.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).