3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

C25H20FNO2S — CID 110579296

IUPAC3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)c(C)c1
InChIInChI=1S/C25H20FNO2S/c1-16-11-12-21(17(2)13-16)22-23(30-15-18-7-4-3-5-8-18)25(29)27(24(22)28)20-10-6-9-19(26)14-20/h3-14H,15H2,1-2H3
InChIKeyWKXLZKRMIZYOAZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.66
Rot. Bonds5

About 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110579296) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110579296
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)c(C)c1
InChIInChI=1S/C25H20FNO2S/c1-16-11-12-21(17(2)13-16)22-23(30-15-18-7-4-3-5-8-18)25(29)27(24(22)28)20-10-6-9-19(26)14-20/h3-14H,15H2,1-2H3
InChIKeyWKXLZKRMIZYOAZ-UHFFFAOYSA-N
XLogP5.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.66
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-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
3-(2,4-dimethylphenyl)-1-(4-ethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579643
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579459
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579952
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110579296) is 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)c(C)c1.
What is the InChIKey of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is WKXLZKRMIZYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c1-16-11-12-21(17(2)13-16)22-23(30-15-18-7-4-3-5-8-18)25(29)27(24(22)28)20-10-6-9-19(26)14-20/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).