1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one

C24H23NO2S — CID 71378861

IUPAC1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one
SMILESO=C1CC(OCc2ccccc2)C(Sc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H23NO2S/c26-23-16-22(27-18-20-12-6-2-7-13-20)24(28-21-14-8-3-9-15-21)25(23)17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2
InChIKeyOWCBBNLSMOQTCY-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.12
Rot. Bonds7

About 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one

1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one (PubChem CID 71378861) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one
PubChem CID71378861
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one
SMILESO=C1CC(OCc2ccccc2)C(Sc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H23NO2S/c26-23-16-22(27-18-20-12-6-2-7-13-20)24(28-21-14-8-3-9-15-21)25(23)17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2
InChIKeyOWCBBNLSMOQTCY-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one (CID 71378861) is 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one is O=C1CC(OCc2ccccc2)C(Sc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one?
The InChIKey is OWCBBNLSMOQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c26-23-16-22(27-18-20-12-6-2-7-13-20)24(28-21-14-8-3-9-15-21)25(23)17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2.
What are the key properties of 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one?
1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one has a molecular weight of 389.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenylmethoxy-5-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 71378861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).