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

C24H21ClN2O3S — CID 110590452

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H21ClN2O3S/c1-2-30-19-7-4-3-6-18(19)26-22-21(20-8-5-15-31-20)23(28)27(24(22)29)14-13-16-9-11-17(25)12-10-16/h3-12,15,26H,2,13-14H2,1H3
InChIKeyVZYQQGXRTAHOEX-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.23
Rot. Bonds8

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

1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590452) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590452
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H21ClN2O3S/c1-2-30-19-7-4-3-6-18(19)26-22-21(20-8-5-15-31-20)23(28)27(24(22)29)14-13-16-9-11-17(25)12-10-16/h3-12,15,26H,2,13-14H2,1H3
InChIKeyVZYQQGXRTAHOEX-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-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

1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600321
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590449
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590502
3-(2-ethoxyanilino)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591230
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-(2-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597344
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591876

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590452) is 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2cccs2)C(=O)N(CCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VZYQQGXRTAHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-2-30-19-7-4-3-6-18(19)26-22-21(20-8-5-15-31-20)23(28)27(24(22)29)14-13-16-9-11-17(25)12-10-16/h3-12,15,26H,2,13-14H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 452.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).