S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H10BrClN2O2S — CID 168706903

IUPACS-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)c(Br)cn2)C1
InChIInChI=1S/C11H10BrClN2O2S/c1-6(16)18-7-2-11(17)15(5-7)10-3-9(13)8(12)4-14-10/h3-4,7H,2,5H2,1H3
InChIKeyZUQYVYQJZNQWPP-UHFFFAOYSA-N
MW349.64 g/mol
LogP2.88
Rot. Bonds2

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

S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706903) has the molecular formula C11H10BrClN2O2S and a molecular weight of 349.64 g/mol. Its IUPAC name is S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706903
Molecular FormulaC11H10BrClN2O2S
Molecular Weight349.64 g/mol
Exact Mass347.93
IUPAC NameS-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)c(Br)cn2)C1
InChIInChI=1S/C11H10BrClN2O2S/c1-6(16)18-7-2-11(17)15(5-7)10-3-9(13)8(12)4-14-10/h3-4,7H,2,5H2,1H3
InChIKeyZUQYVYQJZNQWPP-UHFFFAOYSA-N
XLogP2.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 52.88
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

S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707139
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706903) is S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(Cl)c(Br)cn2)C1.
What is the InChIKey of S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZUQYVYQJZNQWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2S/c1-6(16)18-7-2-11(17)15(5-7)10-3-9(13)8(12)4-14-10/h3-4,7H,2,5H2,1H3.
What are the key properties of S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 349.64 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).