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

C22H19N3O3S — CID 110590755

IUPAC3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-17-7-5-16(6-8-17)24-20-19(18-4-3-13-29-18)21(26)25(22(20)27)14-15-9-11-23-12-10-15/h3-13,24H,2,14H2,1H3
InChIKeyZQZOYDQDKGVWGM-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.93
Rot. Bonds7

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

3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590755) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590755
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-17-7-5-16(6-8-17)24-20-19(18-4-3-13-29-18)21(26)25(22(20)27)14-15-9-11-23-12-10-15/h3-13,24H,2,14H2,1H3
InChIKeyZQZOYDQDKGVWGM-UHFFFAOYSA-N
XLogP3.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110590733
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552783
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590755) is 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZQZOYDQDKGVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-28-17-7-5-16(6-8-17)24-20-19(18-4-3-13-29-18)21(26)25(22(20)27)14-15-9-11-23-12-10-15/h3-13,24H,2,14H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 405.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).