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

C23H19ClN2O3S — CID 110591459

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1Cl
InChIInChI=1S/C23H19ClN2O3S/c1-13-6-7-14(2)17(11-13)25-21-20(19-5-4-10-30-19)22(27)26(23(21)28)15-8-9-18(29-3)16(24)12-15/h4-12,25H,1-3H3
InChIKeyUMNGTMHXQJWRHL-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.42
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591459) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591459
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1Cl
InChIInChI=1S/C23H19ClN2O3S/c1-13-6-7-14(2)17(11-13)25-21-20(19-5-4-10-30-19)22(27)26(23(21)28)15-8-9-18(29-3)16(24)12-15/h4-12,25H,1-3H3
InChIKeyUMNGTMHXQJWRHL-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590417
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445
4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592291
1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591741
3-(3,4-dimethoxyphenyl)-4-(2,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597238
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591539

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591459) is 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is UMNGTMHXQJWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-13-6-7-14(2)17(11-13)25-21-20(19-5-4-10-30-19)22(27)26(23(21)28)15-8-9-18(29-3)16(24)12-15/h4-12,25H,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 438.94 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).