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

C23H19ClN2O2S — CID 110591702

IUPAC3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C23H19ClN2O2S/c1-13-6-7-15(3)18(11-13)26-22(27)20(19-5-4-10-29-19)21(23(26)28)25-17-12-16(24)9-8-14(17)2/h4-12,25H,1-3H3
InChIKeyMSHBFNIHWMSONH-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.72
Rot. Bonds4

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

3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591702) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591702
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C23H19ClN2O2S/c1-13-6-7-15(3)18(11-13)26-22(27)20(19-5-4-10-29-19)21(23(26)28)25-17-12-16(24)9-8-14(17)2/h4-12,25H,1-3H3
InChIKeyMSHBFNIHWMSONH-UHFFFAOYSA-N
XLogP5.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.72
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-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591539
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
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591702) is 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is MSHBFNIHWMSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-13-6-7-15(3)18(11-13)26-22(27)20(19-5-4-10-29-19)21(23(26)28)25-17-12-16(24)9-8-14(17)2/h4-12,25H,1-3H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 422.94 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).