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

C24H21ClN2O2S — CID 110590449

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C24H21ClN2O2S/c1-15-12-16(2)14-19(13-15)26-22-21(20-4-3-11-30-20)23(28)27(24(22)29)10-9-17-5-7-18(25)8-6-17/h3-8,11-14,26H,9-10H2,1-2H3
InChIKeyVRKFBZUJOGSEOQ-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.45
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590449) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590449
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C24H21ClN2O2S/c1-15-12-16(2)14-19(13-15)26-22-21(20-4-3-11-30-20)23(28)27(24(22)29)10-9-17-5-7-18(25)8-6-17/h3-8,11-14,26H,9-10H2,1-2H3
InChIKeyVRKFBZUJOGSEOQ-UHFFFAOYSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590502
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582751
3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110599098
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590449) is 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VRKFBZUJOGSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-15-12-16(2)14-19(13-15)26-22-21(20-4-3-11-30-20)23(28)27(24(22)29)10-9-17-5-7-18(25)8-6-17/h3-8,11-14,26H,9-10H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 436.96 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).