1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C21H15ClN2O3S — CID 110591834

IUPAC1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H15ClN2O3S/c1-27-16-8-3-6-14(12-16)23-19-18(17-9-4-10-28-17)20(25)24(21(19)26)15-7-2-5-13(22)11-15/h2-12,23H,1H3
InChIKeyYNTLGNFNFGTDGL-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.81
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591834) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591834
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H15ClN2O3S/c1-27-16-8-3-6-14(12-16)23-19-18(17-9-4-10-28-17)20(25)24(21(19)26)15-7-2-5-13(22)11-15/h2-12,23H,1H3
InChIKeyYNTLGNFNFGTDGL-UHFFFAOYSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592279
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591306
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591834) is 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1cccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is YNTLGNFNFGTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-27-16-8-3-6-14(12-16)23-19-18(17-9-4-10-28-17)20(25)24(21(19)26)15-7-2-5-13(22)11-15/h2-12,23H,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 410.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).