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

C24H22N2O3S — CID 110591887

IUPAC1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-3-12-29-19-10-5-8-17(15-19)25-22-21(20-11-6-13-30-20)23(27)26(24(22)28)18-9-4-7-16(2)14-18/h4-11,13-15,25H,3,12H2,1-2H3
InChIKeyLRNKCUVWJFIOES-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.24
Rot. Bonds7

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

1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591887) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591887
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-3-12-29-19-10-5-8-17(15-19)25-22-21(20-11-6-13-30-20)23(27)26(24(22)28)18-9-4-7-16(2)14-18/h4-11,13-15,25H,3,12H2,1-2H3
InChIKeyLRNKCUVWJFIOES-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
1-(2,3-dimethylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591711
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591887) is 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(C)c3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LRNKCUVWJFIOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-12-29-19-10-5-8-17(15-19)25-22-21(20-11-6-13-30-20)23(27)26(24(22)28)18-9-4-7-16(2)14-18/h4-11,13-15,25H,3,12H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 418.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).