(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one

C24H26N2O2S — CID 10136047

IUPAC(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN(C)c1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIInChI=1S/C24H26N2O2S/c1-25(2)18-11-7-10-17(14-18)20-12-13-21(29-20)24(28)23-19(15-22(27)26(23)3)16-8-5-4-6-9-16/h4-14,19,23-24,28H,15H2,1-3H3/t19-,23-,24-/m1/s1
InChIKeySLQYUWHHNUTLNY-CTUHWIOQSA-N
MW406.55 g/mol
LogP4.53
Rot. Bonds5

About (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10136047) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10136047
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN(C)c1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIInChI=1S/C24H26N2O2S/c1-25(2)18-11-7-10-17(14-18)20-12-13-21(29-20)24(28)23-19(15-22(27)26(23)3)16-8-5-4-6-9-16/h4-14,19,23-24,28H,15H2,1-3H3/t19-,23-,24-/m1/s1
InChIKeySLQYUWHHNUTLNY-CTUHWIOQSA-N
XLogP4.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.53
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)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10136047) is (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is CN(C)c1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is SLQYUWHHNUTLNY-CTUHWIOQSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-25(2)18-11-7-10-17(14-18)20-12-13-21(29-20)24(28)23-19(15-22(27)26(23)3)16-8-5-4-6-9-16/h4-14,19,23-24,28H,15H2,1-3H3/t19-,23-,24-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 406.55 g/mol, XLogP of 4.53, 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)-[5-[3-(dimethylamino)phenyl]thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10136047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).