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

C22H17FN2O3S — CID 110591429

IUPAC1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2ccc(F)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C22H17FN2O3S/c1-2-28-17-7-4-3-6-16(17)25-21(26)19(18-8-5-13-29-18)20(22(25)27)24-15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3
InChIKeyJIAMLQYHYNNRER-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.68
Rot. Bonds6

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

1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591429) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591429
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2ccc(F)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C22H17FN2O3S/c1-2-28-17-7-4-3-6-16(17)25-21(26)19(18-8-5-13-29-18)20(22(25)27)24-15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3
InChIKeyJIAMLQYHYNNRER-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.68
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-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
1-(2,5-dimethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591602
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586742
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591429) is 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Nc2ccc(F)cc2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JIAMLQYHYNNRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-2-28-17-7-4-3-6-16(17)25-21(26)19(18-8-5-13-29-18)20(22(25)27)24-15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 408.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).