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

C22H22N2O2S — CID 66708859

IUPAC(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccc(N)c2)s1
InChIInChI=1S/C22H22N2O2S/c1-24-20(25)13-17(14-6-3-2-4-7-14)21(24)22(26)19-11-10-18(27-19)15-8-5-9-16(23)12-15/h2-12,17,21-22,26H,13,23H2,1H3/t17-,21-,22?/m1/s1
InChIKeyOLWDETKQXKPCTB-WQHYPHNRSA-N
MW378.50 g/mol
LogP4.05
Rot. Bonds4

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

(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 66708859) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID66708859
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccc(N)c2)s1
InChIInChI=1S/C22H22N2O2S/c1-24-20(25)13-17(14-6-3-2-4-7-14)21(24)22(26)19-11-10-18(27-19)15-8-5-9-16(23)12-15/h2-12,17,21-22,26H,13,23H2,1H3/t17-,21-,22?/m1/s1
InChIKeyOLWDETKQXKPCTB-WQHYPHNRSA-N
XLogP4.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9970090
(4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10133330
(4R,5R)-5-[(R)-Hydroxy-(5-phenyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 10270089
(4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methylpyrrolidin-2-one
CID 10293206
(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
CID 10111538
4-(5-((S)-hydroxy((2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl)methyl)thiophen-2-yl)benzonitrile
CID 10134880
(4R,5R)-5-((S)-(5-(3-(dimethylamino)phenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10136047
(4R,5R)-5-((S)-(5-(2-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10156676
(4R,5R)-5-((S)-hydroxy(5-(phenylthio)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10178838
(4R,5R)-5-((S)-hydroxy(5-methyl-3-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10199614
(4R,5R)-4-(3-fluorophenyl)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methylpyrrolidin-2-one
CID 10272252
(4R,5R)-5-((S)-hydroxy(5-(2-(trifluoromethyl)phenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10296392

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 66708859) is (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccc(N)c2)s1.
What is the InChIKey of (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is OLWDETKQXKPCTB-WQHYPHNRSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-24-20(25)13-17(14-6-3-2-4-7-14)21(24)22(26)19-11-10-18(27-19)15-8-5-9-16(23)12-15/h2-12,17,21-22,26H,13,23H2,1H3/t17-,21-,22?/m1/s1.
What are the key properties of (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 378.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 66708859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).