3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

C20H16F3NO2S — CID 110558412

IUPAC3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F3NO2S/c1-2-27-17-16(14-8-4-3-5-9-14)18(25)24(19(17)26)12-13-7-6-10-15(11-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyZQVIENFKUWWCNE-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.74
Rot. Bonds5

About 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 110558412) has the molecular formula C20H16F3NO2S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID110558412
Molecular FormulaC20H16F3NO2S
Molecular Weight391.41 g/mol
Exact Mass391.09
IUPAC Name3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F3NO2S/c1-2-27-17-16(14-8-4-3-5-9-14)18(25)24(19(17)26)12-13-7-6-10-15(11-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyZQVIENFKUWWCNE-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
3-ethylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558839
3-(4-ethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110583268
3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110552003
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110549823
3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110560073
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
3-(N-ethylanilino)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110551995
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (CID 110558412) is 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is CCSC1=C(c2ccccc2)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is ZQVIENFKUWWCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2S/c1-2-27-17-16(14-8-4-3-5-9-14)18(25)24(19(17)26)12-13-7-6-10-15(11-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 391.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110558412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).