4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile

C23H20N2O2S — CID 10134880

IUPAC4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C23H20N2O2S/c1-25-21(26)13-18(16-5-3-2-4-6-16)22(25)23(27)20-12-11-19(28-20)17-9-7-15(14-24)8-10-17/h2-12,18,22-23,27H,13H2,1H3/t18-,22-,23-/m1/s1
InChIKeyLVAQPDVRSLGXBO-SXSPYAJSSA-N
MW388.49 g/mol
LogP4.33
Rot. Bonds4

About 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile

4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile (PubChem CID 10134880) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile
PubChem CID10134880
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C23H20N2O2S/c1-25-21(26)13-18(16-5-3-2-4-6-16)22(25)23(27)20-12-11-19(28-20)17-9-7-15(14-24)8-10-17/h2-12,18,22-23,27H,13H2,1H3/t18-,22-,23-/m1/s1
InChIKeyLVAQPDVRSLGXBO-SXSPYAJSSA-N
XLogP4.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile (CID 10134880) is 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile?
The InChIKey is LVAQPDVRSLGXBO-SXSPYAJSSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-25-21(26)13-18(16-5-3-2-4-6-16)22(25)23(27)20-12-11-19(28-20)17-9-7-15(14-24)8-10-17/h2-12,18,22-23,27H,13H2,1H3/t18-,22-,23-/m1/s1.
What are the key properties of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile?
4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile has a molecular weight of 388.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 10134880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).