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

C23H19ClN2O3S — CID 110590368

IUPAC3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-16(13-17)26-22(27)20(19-8-5-11-30-19)21(23(26)28)25-18-12-15(24)10-9-14(18)2/h4-13,25H,3H2,1-2H3
InChIKeyTXWKSMAKRRJWOT-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.51
Rot. Bonds6

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

3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590368) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590368
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-16(13-17)26-22(27)20(19-8-5-11-30-19)21(23(26)28)25-18-12-15(24)10-9-14(18)2/h4-13,25H,3H2,1-2H3
InChIKeyTXWKSMAKRRJWOT-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

1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590368) is 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3cccs3)C2=O)c1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is TXWKSMAKRRJWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-16(13-17)26-22(27)20(19-8-5-11-30-19)21(23(26)28)25-18-12-15(24)10-9-14(18)2/h4-13,25H,3H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-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 3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).