1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C24H21ClN2O4S — CID 110591445

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)c1
InChIInChI=1S/C24H21ClN2O4S/c1-3-11-31-17-7-4-6-15(13-17)26-22-21(20-8-5-12-32-20)23(28)27(24(22)29)16-9-10-19(30-2)18(25)14-16/h4-10,12-14,26H,3,11H2,1-2H3
InChIKeyODXICEYKHZGCRH-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.60
Rot. Bonds8

About 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591445) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591445
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)c1
InChIInChI=1S/C24H21ClN2O4S/c1-3-11-31-17-7-4-6-15(13-17)26-22-21(20-8-5-12-32-20)23(28)27(24(22)29)16-9-10-19(30-2)18(25)14-16/h4-10,12-14,26H,3,11H2,1-2H3
InChIKeyODXICEYKHZGCRH-UHFFFAOYSA-N
XLogP5.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.60
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

1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887
1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(2,3-dimethylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591711
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598305
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591445) is 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ODXICEYKHZGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-3-11-31-17-7-4-6-15(13-17)26-22-21(20-8-5-12-32-20)23(28)27(24(22)29)16-9-10-19(30-2)18(25)14-16/h4-10,12-14,26H,3,11H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 468.96 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).