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

C13H17N3O2S — CID 168667798

IUPACS-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(CN)ccn2)C1
InChIInChI=1S/C13H17N3O2S/c1-9(17)19-8-11-5-13(18)16(7-11)12-4-10(6-14)2-3-15-12/h2-4,11H,5-8,14H2,1H3
InChIKeyXSMWDVMEWQJKKL-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.17
Rot. Bonds4

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

S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667798) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667798
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameS-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(CN)ccn2)C1
InChIInChI=1S/C13H17N3O2S/c1-9(17)19-8-11-5-13(18)16(7-11)12-4-10(6-14)2-3-15-12/h2-4,11H,5-8,14H2,1H3
InChIKeyXSMWDVMEWQJKKL-UHFFFAOYSA-N
XLogP1.17
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669044
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
1-[4-(aminomethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
CID 168685445
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336

Frequently Asked Questions

What is the IUPAC name of S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667798) is S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(CN)ccn2)C1.
What is the InChIKey of S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is XSMWDVMEWQJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(17)19-8-11-5-13(18)16(7-11)12-4-10(6-14)2-3-15-12/h2-4,11H,5-8,14H2,1H3.
What are the key properties of S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 279.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).