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

C24H22N2O2S — CID 110591704

IUPAC3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C24H22N2O2S/c1-14-7-8-16(3)19(12-14)26-23(27)21(20-6-5-11-29-20)22(24(26)28)25-18-10-9-15(2)17(4)13-18/h5-13,25H,1-4H3
InChIKeyNXFBWZFDTFZQKP-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.38
Rot. Bonds4

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

3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591704) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591704
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C24H22N2O2S/c1-14-7-8-16(3)19(12-14)26-23(27)21(20-6-5-11-29-20)22(24(26)28)25-18-10-9-15(2)17(4)13-18/h5-13,25H,1-4H3
InChIKeyNXFBWZFDTFZQKP-UHFFFAOYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.38
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-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867
3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592026
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592247
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591704) is 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is NXFBWZFDTFZQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-14-7-8-16(3)19(12-14)26-23(27)21(20-6-5-11-29-20)22(24(26)28)25-18-10-9-15(2)17(4)13-18/h5-13,25H,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 402.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).