3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C22H15FN2O2S — CID 110543517

IUPAC3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H15FN2O2S/c23-16-11-9-15(10-12-16)19-20(28-18-7-2-1-3-8-18)22(27)25(21(19)26)14-17-6-4-5-13-24-17/h1-13H,14H2
InChIKeyJWCAOTICPHRWBP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.29
Rot. Bonds5

About 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543517) has the molecular formula C22H15FN2O2S and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110543517
Molecular FormulaC22H15FN2O2S
Molecular Weight390.44 g/mol
Exact Mass390.08
IUPAC Name3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H15FN2O2S/c23-16-11-9-15(10-12-16)19-20(28-18-7-2-1-3-8-18)22(27)25(21(19)26)14-17-6-4-5-13-24-17/h1-13H,14H2
InChIKeyJWCAOTICPHRWBP-UHFFFAOYSA-N
XLogP4.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
3-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110575001
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543505
3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543503
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571860
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544438
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543515
3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110548667
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110543517) is 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is JWCAOTICPHRWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2S/c23-16-11-9-15(10-12-16)19-20(28-18-7-2-1-3-8-18)22(27)25(21(19)26)14-17-6-4-5-13-24-17/h1-13H,14H2.
What are the key properties of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 390.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).