3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

C22H21ClN4O2S — CID 154608696

IUPAC3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESN#CC(C(=O)[C@H]1CN(c2ccnc(Cl)n2)C(=O)[C@@H]1Cc1ccccc1)=S1CCCC1
InChIInChI=1S/C22H21ClN4O2S/c23-22-25-9-8-19(26-22)27-14-17(20(28)18(13-24)30-10-4-5-11-30)16(21(27)29)12-15-6-2-1-3-7-15/h1-3,6-9,16-17H,4-5,10-12,14H2/t16-,17+/m1/s1
InChIKeyHOPTZCNSDPJMJY-SJORKVTESA-N
MW440.96 g/mol
LogP3.28
Rot. Bonds5

About 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (PubChem CID 154608696) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
PubChem CID154608696
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESN#CC(C(=O)[C@H]1CN(c2ccnc(Cl)n2)C(=O)[C@@H]1Cc1ccccc1)=S1CCCC1
InChIInChI=1S/C22H21ClN4O2S/c23-22-25-9-8-19(26-22)27-14-17(20(28)18(13-24)30-10-4-5-11-30)16(21(27)29)12-15-6-2-1-3-7-15/h1-3,6-9,16-17H,4-5,10-12,14H2/t16-,17+/m1/s1
InChIKeyHOPTZCNSDPJMJY-SJORKVTESA-N
XLogP3.28
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
CID 138523406
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
CID 166850913
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556865
1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
CID 151158754
(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
CID 71643947
1-(2-chloropyrimidin-4-yl)-4,4-dimethylimidazolidin-2-one
CID 130469670
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
CID 71875940
2-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]acetamide
CID 62341695

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The IUPAC name of 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (CID 154608696) is 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.
What is the SMILES notation for 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The canonical SMILES for 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is N#CC(C(=O)[C@H]1CN(c2ccnc(Cl)n2)C(=O)[C@@H]1Cc1ccccc1)=S1CCCC1.
What is the InChIKey of 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The InChIKey is HOPTZCNSDPJMJY-SJORKVTESA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c23-22-25-9-8-19(26-22)27-14-17(20(28)18(13-24)30-10-4-5-11-30)16(21(27)29)12-15-6-2-1-3-7-15/h1-3,6-9,16-17H,4-5,10-12,14H2/t16-,17+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile has a molecular weight of 440.96 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is sourced from PubChem (CID 154608696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).