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

C25H20FNO2S — CID 110572890

IUPAC3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H20FNO2S/c1-17-11-13-19(14-12-17)22-23(30-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-20-9-5-6-10-21(20)26/h2-14H,15-16H2,1H3
InChIKeyQLOOJSZZTBYICP-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.35
Rot. Bonds6

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

3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572890) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572890
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H20FNO2S/c1-17-11-13-19(14-12-17)22-23(30-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-20-9-5-6-10-21(20)26/h2-14H,15-16H2,1H3
InChIKeyQLOOJSZZTBYICP-UHFFFAOYSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.35
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-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
1-[(2-chlorophenyl)methyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572019
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572890) is 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is QLOOJSZZTBYICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c1-17-11-13-19(14-12-17)22-23(30-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-20-9-5-6-10-21(20)26/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).