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

C17H16N2O2S — CID 110590867

IUPAC3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C17H16N2O2S/c1-10-6-7-12(9-11(10)2)18-15-14(13-5-4-8-22-13)16(20)19(3)17(15)21/h4-9,18H,1-3H3
InChIKeyOYQKABZVKXVSHQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.19
Rot. Bonds3

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

3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590867) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590867
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C17H16N2O2S/c1-10-6-7-12(9-11(10)2)18-15-14(13-5-4-8-22-13)16(20)19(3)17(15)21/h4-9,18H,1-3H3
InChIKeyOYQKABZVKXVSHQ-UHFFFAOYSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.19
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

3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591268
3-(3,4-dimethylanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592026
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-methylpyrrole-2,5-dione
CID 110588896
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590091

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590867) is 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(NC2=C(c3cccs3)C(=O)N(C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OYQKABZVKXVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-6-7-12(9-11(10)2)18-15-14(13-5-4-8-22-13)16(20)19(3)17(15)21/h4-9,18H,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 312.39 g/mol, XLogP of 3.19, 3 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-methyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).