S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C17H18N2O2S — CID 168667426

IUPACS-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C)nc3ccccc23)C1
InChIInChI=1S/C17H18N2O2S/c1-11-7-16(14-5-3-4-6-15(14)18-11)19-9-13(8-17(19)21)10-22-12(2)20/h3-7,13H,8-10H2,1-2H3
InChIKeyZVKKVZDBRIISBM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.18
Rot. Bonds3

About S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667426) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667426
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameS-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C)nc3ccccc23)C1
InChIInChI=1S/C17H18N2O2S/c1-11-7-16(14-5-3-4-6-15(14)18-11)19-9-13(8-17(19)21)10-22-12(2)20/h3-7,13H,8-10H2,1-2H3
InChIKeyZVKKVZDBRIISBM-UHFFFAOYSA-N
XLogP3.18
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

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Related Compounds

4-(azidomethyl)-1-(2-methylquinolin-4-yl)pyrrolidin-2-one
CID 168657014
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
1-(2-chloroquinolin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664003
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667426) is S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(C)nc3ccccc23)C1.
What is the InChIKey of S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is ZVKKVZDBRIISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-7-16(14-5-3-4-6-15(14)18-11)19-9-13(8-17(19)21)10-22-12(2)20/h3-7,13H,8-10H2,1-2H3.
What are the key properties of S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 314.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).