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

C11H11ClFN3O2S — CID 168668489

IUPACS-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H11ClFN3O2S/c1-6(17)19-5-7-2-9(18)16(4-7)10-8(13)3-14-11(12)15-10/h3,7H,2,4-5H2,1H3
InChIKeyYIBZETXCLHOXGW-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.90
Rot. Bonds3

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

S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668489) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668489
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC NameS-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H11ClFN3O2S/c1-6(17)19-5-7-2-9(18)16(4-7)10-8(13)3-14-11(12)15-10/h3,7H,2,4-5H2,1H3
InChIKeyYIBZETXCLHOXGW-UHFFFAOYSA-N
XLogP1.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 90459109
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
4-Ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168500896
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502496
4-(Bromomethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168504217
4-(Bromomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505816
4-(Chloromethyl)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
CID 168507538
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509137
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

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668489) is S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2nc(Cl)ncc2F)C1.
What is the InChIKey of S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is YIBZETXCLHOXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c1-6(17)19-5-7-2-9(18)16(4-7)10-8(13)3-14-11(12)15-10/h3,7H,2,4-5H2,1H3.
What are the key properties of S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 303.75 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).