3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

C24H17F2NO2S — CID 110544180

IUPAC3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C24H17F2NO2S/c25-19-12-10-17(11-13-19)21-22(30-15-16-6-2-1-3-7-16)24(29)27(23(21)28)14-18-8-4-5-9-20(18)26/h1-13H,14-15H2
InChIKeyWFSMAMOIIFWFGU-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.18
Rot. Bonds6

About 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110544180) has the molecular formula C24H17F2NO2S and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110544180
Molecular FormulaC24H17F2NO2S
Molecular Weight421.47 g/mol
Exact Mass421.09
IUPAC Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C24H17F2NO2S/c25-19-12-10-17(11-13-19)21-22(30-15-16-6-2-1-3-7-16)24(29)27(23(21)28)14-18-8-4-5-9-20(18)26/h1-13H,14-15H2
InChIKeyWFSMAMOIIFWFGU-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.18
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-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559921
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110543351
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544172

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110544180) is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is WFSMAMOIIFWFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2S/c25-19-12-10-17(11-13-19)21-22(30-15-16-6-2-1-3-7-16)24(29)27(23(21)28)14-18-8-4-5-9-20(18)26/h1-13H,14-15H2.
What are the key properties of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 421.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).