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

C21H18F3NO2S — CID 110549823

IUPAC3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3NO2S/c1-4-28-18-17(14-9-8-12(2)13(3)10-14)19(26)25(20(18)27)16-7-5-6-15(11-16)21(22,23)24/h5-11H,4H2,1-3H3
InChIKeyJJMKWOIYQJPHIV-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.36
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110549823) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110549823
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3NO2S/c1-4-28-18-17(14-9-8-12(2)13(3)10-14)19(26)25(20(18)27)16-7-5-6-15(11-16)21(22,23)24/h5-11H,4H2,1-3H3
InChIKeyJJMKWOIYQJPHIV-UHFFFAOYSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.36
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-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560795
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110564667
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542180
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110549816

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110549823) is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is JJMKWOIYQJPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-4-28-18-17(14-9-8-12(2)13(3)10-14)19(26)25(20(18)27)16-7-5-6-15(11-16)21(22,23)24/h5-11H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 405.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110549823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).