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

C26H26N2O3S — CID 110591246

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

3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591246) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
• PubChem CID: 110591246
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
• SMILES: Cc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)c1
• InChI: InChI=1S/C26H26N2O3S/c1-16-10-17(2)13-20(12-16)27-24-23(22-6-5-9-32-22)25(29)28(26(24)30)7-8-31-21-14-18(3)11-19(4)15-21/h5-6,9-15,27H,7-8H2,1-4H3
• InChIKey: AHGAIJPVVIEYSP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?

The IUPAC name of 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591246) is 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.

What is the SMILES notation for 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?

The canonical SMILES for 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)c1.

What is the InChIKey of 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?

The InChIKey is AHGAIJPVVIEYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-16-10-17(2)13-20(12-16)27-24-23(22-6-5-9-32-22)25(29)28(26(24)30)7-8-31-21-14-18(3)11-19(4)15-21/h5-6,9-15,27H,7-8H2,1-4H3.

What are the key properties of 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?

3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 446.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).