3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C25H24N2O3S — CID 110592026

IUPAC3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C25H24N2O3S/c1-15(2)30-20-9-6-5-8-19(20)27-24(28)22(21-10-7-13-31-21)23(25(27)29)26-18-12-11-16(3)17(4)14-18/h5-15,26H,1-4H3
InChIKeyZUZXLYZRQFRHDQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.55
Rot. Bonds6

About 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592026) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592026
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C25H24N2O3S/c1-15(2)30-20-9-6-5-8-19(20)27-24(28)22(21-10-7-13-31-21)23(25(27)29)26-18-12-11-16(3)17(4)14-18/h5-15,26H,1-4H3
InChIKeyZUZXLYZRQFRHDQ-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.55
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-(2,5-dimethoxyanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592027
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110587203

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592026) is 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZUZXLYZRQFRHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-15(2)30-20-9-6-5-8-19(20)27-24(28)22(21-10-7-13-31-21)23(25(27)29)26-18-12-11-16(3)17(4)14-18/h5-15,26H,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 432.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).