3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione

C25H21NO2S — CID 110558842

IUPAC3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H21NO2S/c27-24-22(21-14-8-3-9-15-21)23(29-18-20-12-6-2-7-13-20)25(28)26(24)17-16-19-10-4-1-5-11-19/h1-15H,16-18H2
InChIKeyUAJARTKHGWKHEE-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.94
Rot. Bonds7

About 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110558842) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110558842
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H21NO2S/c27-24-22(21-14-8-3-9-15-21)23(29-18-20-12-6-2-7-13-20)25(28)26(24)17-16-19-10-4-1-5-11-19/h1-15H,16-18H2
InChIKeyUAJARTKHGWKHEE-UHFFFAOYSA-N
XLogP4.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.94
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

N-benzyl-4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzamide
CID 2883426
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
N-(2-cyclohexylsulfanylethyl)-2-phenylacetamide
CID 2175268
N-benzyl-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
2-phenyl-N-[2-(phenylmethylthio)ethyl]acetamide
CID 2284157
3,4-Diphenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 9975382
1-Benzyl-3,4-diphenyl-1h-pyrrole-2,5-dione
CID 12587794
3,4-Diphenyl-1-(3-phenylpropyl)pyrrole-2,5-dione
CID 54581057
3,4-Diphenyl-1-(4-phenylbutyl)pyrrole-2,5-dione
CID 54585387
3-Phenyl-3-(phenylsulfanyl)-1-(piperidin-1-yl)propan-1-one
CID 64921
Benzamide, N-(alpha-((benzylthio)methyl)phenethyl)-
CID 205937
(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one
CID 90679217

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110558842) is 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is UAJARTKHGWKHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c27-24-22(21-14-8-3-9-15-21)23(29-18-20-12-6-2-7-13-20)25(28)26(24)17-16-19-10-4-1-5-11-19/h1-15H,16-18H2.
What are the key properties of 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 399.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110558842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).