S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H13N3O3S — CID 168705724

IUPACS-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C11H13N3O3S/c1-6-3-9(16)13-11(12-6)14-5-8(4-10(14)17)18-7(2)15/h3,8H,4-5H2,1-2H3,(H,12,13,16)
InChIKeyVDGMKEAVOMKDJU-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.46
Rot. Bonds2

About S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705724) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705724
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameS-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C)cc(=O)[nH]2)C1
InChIInChI=1S/C11H13N3O3S/c1-6-3-9(16)13-11(12-6)14-5-8(4-10(14)17)18-7(2)15/h3,8H,4-5H2,1-2H3,(H,12,13,16)
InChIKeyVDGMKEAVOMKDJU-UHFFFAOYSA-N
XLogP0.46
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705724) is S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(C)cc(=O)[nH]2)C1.
What is the InChIKey of S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VDGMKEAVOMKDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-3-9(16)13-11(12-6)14-5-8(4-10(14)17)18-7(2)15/h3,8H,4-5H2,1-2H3,(H,12,13,16).
What are the key properties of S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 267.31 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).