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

C23H19ClN2O3S — CID 110592146

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-15(12-17)25-21-20(19-8-5-11-30-19)22(27)26(23(21)28)16-10-9-14(2)18(24)13-16/h4-13,25H,3H2,1-2H3
InChIKeyLOBMVQBXTQFGCA-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.51
Rot. Bonds6

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

1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592146) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592146
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-15(12-17)25-21-20(19-8-5-11-30-19)22(27)26(23(21)28)16-10-9-14(2)18(24)13-16/h4-13,25H,3H2,1-2H3
InChIKeyLOBMVQBXTQFGCA-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-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592156
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592146) is 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LOBMVQBXTQFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-3-29-17-7-4-6-15(12-17)25-21-20(19-8-5-11-30-19)22(27)26(23(21)28)16-10-9-14(2)18(24)13-16/h4-13,25H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(3-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-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).