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

C15H21N3O3S — CID 168704842

IUPACS-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCCCc1c(C)nc(N2CC(SC(C)=O)CC2=O)[nH]c1=O
InChIInChI=1S/C15H21N3O3S/c1-4-5-6-12-9(2)16-15(17-14(12)21)18-8-11(7-13(18)20)22-10(3)19/h11H,4-8H2,1-3H3,(H,16,17,21)
InChIKeyKXDMFJGLDNOAKF-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.81
Rot. Bonds5

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

S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704842) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704842
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameS-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCCCc1c(C)nc(N2CC(SC(C)=O)CC2=O)[nH]c1=O
InChIInChI=1S/C15H21N3O3S/c1-4-5-6-12-9(2)16-15(17-14(12)21)18-8-11(7-13(18)20)22-10(3)19/h11H,4-8H2,1-3H3,(H,16,17,21)
InChIKeyKXDMFJGLDNOAKF-UHFFFAOYSA-N
XLogP1.81
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.81
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-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704842) is S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CCCCc1c(C)nc(N2CC(SC(C)=O)CC2=O)[nH]c1=O.
What is the InChIKey of S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is KXDMFJGLDNOAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-4-5-6-12-9(2)16-15(17-14(12)21)18-8-11(7-13(18)20)22-10(3)19/h11H,4-8H2,1-3H3,(H,16,17,21).
What are the key properties of S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 323.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).