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

C22H16ClFN2O3S — CID 110591771

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H16ClFN2O3S/c1-2-29-15-8-5-13(6-9-15)25-20-19(18-4-3-11-30-18)21(27)26(22(20)28)14-7-10-17(24)16(23)12-14/h3-12,25H,2H2,1H3
InChIKeyZVCWSRSWFDYGCS-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.34
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591771) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591771
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H16ClFN2O3S/c1-2-29-15-8-5-13(6-9-15)25-20-19(18-4-3-11-30-18)21(27)26(22(20)28)14-7-10-17(24)16(23)12-14/h3-12,25H,2H2,1H3
InChIKeyZVCWSRSWFDYGCS-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.34
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-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591771) is 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZVCWSRSWFDYGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c1-2-29-15-8-5-13(6-9-15)25-20-19(18-4-3-11-30-18)21(27)26(22(20)28)14-7-10-17(24)16(23)12-14/h3-12,25H,2H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 442.90 g/mol, XLogP of 5.34, 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-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).