S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H13N5O2S — CID 168705882

IUPACS-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncnc3c2cnn3C)C1
InChIInChI=1S/C12H13N5O2S/c1-7(18)20-8-3-10(19)17(5-8)12-9-4-15-16(2)11(9)13-6-14-12/h4,6,8H,3,5H2,1-2H3
InChIKeyGNJHENKBGJXTCC-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.75
Rot. Bonds2

About S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705882) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705882
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameS-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncnc3c2cnn3C)C1
InChIInChI=1S/C12H13N5O2S/c1-7(18)20-8-3-10(19)17(5-8)12-9-4-15-16(2)11(9)13-6-14-12/h4,6,8H,3,5H2,1-2H3
InChIKeyGNJHENKBGJXTCC-UHFFFAOYSA-N
XLogP0.75
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705882) is S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ncnc3c2cnn3C)C1.
What is the InChIKey of S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GNJHENKBGJXTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7(18)20-8-3-10(19)17(5-8)12-9-4-15-16(2)11(9)13-6-14-12/h4,6,8H,3,5H2,1-2H3.
What are the key properties of S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 291.34 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).