(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one

C23H22N2O2S — CID 71600742

IUPAC(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one
SMILESO=C1C[C@H](OCc2ccccc2)[C@@H](Sc2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O2S/c26-22-15-20(27-17-19-11-5-2-6-12-19)23(28-21-13-7-8-14-24-21)25(22)16-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2/t20-,23+/m0/s1
InChIKeyLTSXNACGYWAVFG-NZQKXSOJSA-N
MW390.51 g/mol
LogP4.52
Rot. Bonds7

About (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one

(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one (PubChem CID 71600742) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one
PubChem CID71600742
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one
SMILESO=C1C[C@H](OCc2ccccc2)[C@@H](Sc2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O2S/c26-22-15-20(27-17-19-11-5-2-6-12-19)23(28-21-13-7-8-14-24-21)25(22)16-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2/t20-,23+/m0/s1
InChIKeyLTSXNACGYWAVFG-NZQKXSOJSA-N
XLogP4.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
(4S,5R)-1-benzyl-5-[(1S)-1-hydroxy-2-phenylethyl]-4-phenylmethoxypyrrolidin-2-one
CID 101449496
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(4S,5S)-1-benzyl-5-[(1R)-1-hydroxypentyl]-4-phenylmethoxypyrrolidin-2-one
CID 23660469
ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde
CID 142529758
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
(4S,5R)-5-benzyl-1-methyl-4-phenylmethoxypyrrolidin-2-one
CID 11087728
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
6-[(1R,2R)-2-phenylmethoxycyclopentyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50956501
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one (CID 71600742) is (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one is O=C1C[C@H](OCc2ccccc2)[C@@H](Sc2ccccn2)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one?
The InChIKey is LTSXNACGYWAVFG-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-22-15-20(27-17-19-11-5-2-6-12-19)23(28-21-13-7-8-14-24-21)25(22)16-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2/t20-,23+/m0/s1.
What are the key properties of (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one?
(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one has a molecular weight of 390.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 71600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).