3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

C18H18ClFN2O2S — CID 153412129

IUPAC3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESN#CC(C(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1F)=S1CCCC1
InChIInChI=1S/C18H18ClFN2O2S/c19-13-4-3-12(14(20)9-13)11-22-15(5-6-17(22)23)18(24)16(10-21)25-7-1-2-8-25/h3-4,9,15H,1-2,5-8,11H2
InChIKeyXMVUOPISSUKKTF-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.30
Rot. Bonds4

About 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (PubChem CID 153412129) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
PubChem CID153412129
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESN#CC(C(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1F)=S1CCCC1
InChIInChI=1S/C18H18ClFN2O2S/c19-13-4-3-12(14(20)9-13)11-22-15(5-6-17(22)23)18(24)16(10-21)25-7-1-2-8-25/h3-4,9,15H,1-2,5-8,11H2
InChIKeyXMVUOPISSUKKTF-UHFFFAOYSA-N
XLogP3.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
CID 153412138
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
(2S)-1-[(4-chlorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 100815825
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(2S)-1-[(2-chlorophenyl)methyl]-N-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 1477432
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
N-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146133050
1-[(2-chlorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 4062433
N-(cyclohexylmethyl)-2-[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetamide
CID 166541593
(5S)-5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-one
CID 118093465

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (CID 153412129) is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.
What is the SMILES notation for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The canonical SMILES for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is N#CC(C(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1F)=S1CCCC1.
What is the InChIKey of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The InChIKey is XMVUOPISSUKKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c19-13-4-3-12(14(20)9-13)11-22-15(5-6-17(22)23)18(24)16(10-21)25-7-1-2-8-25/h3-4,9,15H,1-2,5-8,11H2.
What are the key properties of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile has a molecular weight of 380.87 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is sourced from PubChem (CID 153412129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).