1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H19ClN2O3S — CID 110591418

IUPAC1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-16-11-9-15(10-12-16)25-21-20(19-8-5-13-30-19)22(27)26(23(21)28)18-7-4-6-17(24)14(18)2/h4-13,25H,3H2,1-2H3
InChIKeyZGNAKRHJRZGMCK-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.51
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591418) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591418
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-16-11-9-15(10-12-16)25-21-20(19-8-5-13-30-19)22(27)26(23(21)28)18-7-4-6-17(24)14(18)2/h4-13,25H,3H2,1-2H3
InChIKeyZGNAKRHJRZGMCK-UHFFFAOYSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.51
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

3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591405
1-(2,3-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592498
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591418) is 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZGNAKRHJRZGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-3-29-16-11-9-15(10-12-16)25-21-20(19-8-5-13-30-19)22(27)26(23(21)28)18-7-4-6-17(24)14(18)2/h4-13,25H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 438.94 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).