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

C20H12BrFN2O2S — CID 110592194

IUPAC1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2cccs2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H12BrFN2O2S/c21-12-6-8-15(9-7-12)24-19(25)17(16-5-2-10-27-16)18(20(24)26)23-14-4-1-3-13(22)11-14/h1-11,23H
InChIKeyADFVVEATFBWNBX-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.05
Rot. Bonds4

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

1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592194) has the molecular formula C20H12BrFN2O2S and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592194
Molecular FormulaC20H12BrFN2O2S
Molecular Weight443.30 g/mol
Exact Mass441.98
IUPAC Name1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2cccs2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H12BrFN2O2S/c21-12-6-8-15(9-7-12)24-19(25)17(16-5-2-10-27-16)18(20(24)26)23-14-4-1-3-13(22)11-14/h1-11,23H
InChIKeyADFVVEATFBWNBX-UHFFFAOYSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591306
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
3-(3-fluoroanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596146
3-anilino-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592274
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592279
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592194) is 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Nc2cccc(F)c2)=C(c2cccs2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ADFVVEATFBWNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN2O2S/c21-12-6-8-15(9-7-12)24-19(25)17(16-5-2-10-27-16)18(20(24)26)23-14-4-1-3-13(22)11-14/h1-11,23H.
What are the key properties of 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 443.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).