(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C22H21NO2S2 — CID 10178838

IUPAC(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Sc2ccccc2)s1
InChIInChI=1S/C22H21NO2S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(27-18)26-16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
InChIKeyFXLDZRPVJFEGPC-ZPMCFJSWSA-N
MW395.55 g/mol
LogP4.95
Rot. Bonds5

About (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10178838) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10178838
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Sc2ccccc2)s1
InChIInChI=1S/C22H21NO2S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(27-18)26-16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
InChIKeyFXLDZRPVJFEGPC-ZPMCFJSWSA-N
XLogP4.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10178838) is (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Sc2ccccc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is FXLDZRPVJFEGPC-ZPMCFJSWSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(27-18)26-16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 395.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-hydroxy-(5-phenylsulfanylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10178838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).