S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H15IN2O2S — CID 168667212

IUPACS-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)c(C)n2)C1
InChIInChI=1S/C13H15IN2O2S/c1-8-11(14)3-4-12(15-8)16-6-10(5-13(16)18)7-19-9(2)17/h3-4,10H,5-7H2,1-2H3
InChIKeyAULSFPRHVXGIOG-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.63
Rot. Bonds3

About S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667212) has the molecular formula C13H15IN2O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667212
Molecular FormulaC13H15IN2O2S
Molecular Weight390.25 g/mol
Exact Mass389.99
IUPAC NameS-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)c(C)n2)C1
InChIInChI=1S/C13H15IN2O2S/c1-8-11(14)3-4-12(15-8)16-6-10(5-13(16)18)7-19-9(2)17/h3-4,10H,5-7H2,1-2H3
InChIKeyAULSFPRHVXGIOG-UHFFFAOYSA-N
XLogP2.63
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
4-(hydroxymethyl)-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168662716
S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668754
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
4-ethenyl-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168684859

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667212) is S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(I)c(C)n2)C1.
What is the InChIKey of S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is AULSFPRHVXGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2S/c1-8-11(14)3-4-12(15-8)16-6-10(5-13(16)18)7-19-9(2)17/h3-4,10H,5-7H2,1-2H3.
What are the key properties of S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 390.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).