S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H18N4O3S — CID 168707139

IUPACS-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C14H18N4O3S/c1-10(19)22-11-6-14(20)18(8-11)13-7-12(15-9-16-13)17-2-4-21-5-3-17/h7,9,11H,2-6,8H2,1H3
InChIKeyPJRMXDRUPVRZCO-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.70
Rot. Bonds3

About S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707139) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707139
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameS-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C14H18N4O3S/c1-10(19)22-11-6-14(20)18(8-11)13-7-12(15-9-16-13)17-2-4-21-5-3-17/h7,9,11H,2-6,8H2,1H3
InChIKeyPJRMXDRUPVRZCO-UHFFFAOYSA-N
XLogP0.70
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.70
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-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707139) is S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(N3CCOCC3)ncn2)C1.
What is the InChIKey of S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is PJRMXDRUPVRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-10(19)22-11-6-14(20)18(8-11)13-7-12(15-9-16-13)17-2-4-21-5-3-17/h7,9,11H,2-6,8H2,1H3.
What are the key properties of S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 322.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).