S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C18H20N2O2S — CID 168667651

IUPACS-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cccc3cnccc23)C1
InChIInChI=1S/C18H20N2O2S/c1-13(21)23-12-14-9-18(22)20(11-14)8-6-15-3-2-4-16-10-19-7-5-17(15)16/h2-5,7,10,14H,6,8-9,11-12H2,1H3
InChIKeyPZFYIDDIZHELEN-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.91
Rot. Bonds5

About S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667651) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667651
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameS-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cccc3cnccc23)C1
InChIInChI=1S/C18H20N2O2S/c1-13(21)23-12-14-9-18(22)20(11-14)8-6-15-3-2-4-16-10-19-7-5-17(15)16/h2-5,7,10,14H,6,8-9,11-12H2,1H3
InChIKeyPZFYIDDIZHELEN-UHFFFAOYSA-N
XLogP2.91
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
4-amino-1-(2-isoquinolin-5-ylethyl)pyrrolidin-2-one
CID 168700186
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667271
S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667694
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667793
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667651) is S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCc2cccc3cnccc23)C1.
What is the InChIKey of S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is PZFYIDDIZHELEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13(21)23-12-14-9-18(22)20(11-14)8-6-15-3-2-4-16-10-19-7-5-17(15)16/h2-5,7,10,14H,6,8-9,11-12H2,1H3.
What are the key properties of S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 328.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).