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

C12H14FN3O3S — CID 168666886

IUPACS-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1ncc(F)c(N2CC(CSC(C)=O)CC2=O)n1
InChIInChI=1S/C12H14FN3O3S/c1-7(17)20-6-8-3-10(18)16(5-8)11-9(13)4-14-12(15-11)19-2/h4,8H,3,5-6H2,1-2H3
InChIKeyXDHBZNCIWAAXEQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.26
Rot. Bonds4

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

S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666886) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666886
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC NameS-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1ncc(F)c(N2CC(CSC(C)=O)CC2=O)n1
InChIInChI=1S/C12H14FN3O3S/c1-7(17)20-6-8-3-10(18)16(5-8)11-9(13)4-14-12(15-11)19-2/h4,8H,3,5-6H2,1-2H3
InChIKeyXDHBZNCIWAAXEQ-UHFFFAOYSA-N
XLogP1.26
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloro-5-fluoro-4-pyrimidinyl)-3,3-dimethyl-2-pyrrolidinone
CID 117840806
3-Fluoro-1-(5-fluoropyrimidin-4-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 137916808
4-[1-(5-Fluoropyrimidin-2-yl)pyrrolidine-3-carbonyl]thiomorpholine
CID 165434680
1-(5-Fluoro-2-methoxypyrimidin-4-yl)pyrrolidine-2,4-dione
CID 168493406
4-Bromo-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168496428
4-Ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168500896
4-(Bromomethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168504217
4-(Chloromethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168507538
4-(Azidomethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168656483
4-(Azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168658063
4-(Aminomethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168659628
1-(5-Fluoro-2-methoxypyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662456

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666886) is S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1ncc(F)c(N2CC(CSC(C)=O)CC2=O)n1.
What is the InChIKey of S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is XDHBZNCIWAAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-7(17)20-6-8-3-10(18)16(5-8)11-9(13)4-14-12(15-11)19-2/h4,8H,3,5-6H2,1-2H3.
What are the key properties of S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 299.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).