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

C26H26N2O2S — CID 110591678

IUPAC1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H26N2O2S/c1-4-5-7-19-10-13-21(14-11-19)28-25(29)23(22-8-6-15-31-22)24(26(28)30)27-20-12-9-17(2)18(3)16-20/h6,8-16,27H,4-5,7H2,1-3H3
InChIKeyUUOYUKRKXFMIIK-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.10
Rot. Bonds7

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

1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591678) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591678
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H26N2O2S/c1-4-5-7-19-10-13-21(14-11-19)28-25(29)23(22-8-6-15-31-22)24(26(28)30)27-20-12-9-17(2)18(3)16-20/h6,8-16,27H,4-5,7H2,1-3H3
InChIKeyUUOYUKRKXFMIIK-UHFFFAOYSA-N
XLogP6.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.10
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-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589471
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591268
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591678) is 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is UUOYUKRKXFMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-4-5-7-19-10-13-21(14-11-19)28-25(29)23(22-8-6-15-31-22)24(26(28)30)27-20-12-9-17(2)18(3)16-20/h6,8-16,27H,4-5,7H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 430.57 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).