4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile

C23H19N3OS — CID 166207233

IUPAC4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(Nc3cccc(Sc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C23H19N3OS/c24-16-17-9-11-19(12-10-17)26-14-13-22(23(26)27)25-18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-12,15,22,25H,13-14H2
InChIKeyVIJTWGVYNBUZAI-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.93
Rot. Bonds5

About 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile

4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile (PubChem CID 166207233) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile
PubChem CID166207233
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(Nc3cccc(Sc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C23H19N3OS/c24-16-17-9-11-19(12-10-17)26-14-13-22(23(26)27)25-18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-12,15,22,25H,13-14H2
InChIKeyVIJTWGVYNBUZAI-UHFFFAOYSA-N
XLogP4.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile (CID 166207233) is 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(Nc3cccc(Sc4ccccc4)c3)C2=O)cc1.
What is the InChIKey of 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is VIJTWGVYNBUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c24-16-17-9-11-19(12-10-17)26-14-13-22(23(26)27)25-18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-12,15,22,25H,13-14H2.
What are the key properties of 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile?
4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-(3-phenylsulfanylanilino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 166207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).