(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C16H16N4O3S2 — CID 8823105

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)c3cccs3)c(C)n2n1
InChIInChI=1S/C16H16N4O3S2/c1-9-11(10(2)20-15(17-9)18-16(19-20)24-3)7-14(22)23-8-12(21)13-5-4-6-25-13/h4-6H,7-8H2,1-3H3
InChIKeyAGKZLPUNPJCHSP-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.49
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8823105) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8823105
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)c3cccs3)c(C)n2n1
InChIInChI=1S/C16H16N4O3S2/c1-9-11(10(2)20-15(17-9)18-16(19-20)24-3)7-14(22)23-8-12(21)13-5-4-6-25-13/h4-6H,7-8H2,1-3H3
InChIKeyAGKZLPUNPJCHSP-UHFFFAOYSA-N
XLogP2.49
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8823105) is (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OCC(=O)c3cccs3)c(C)n2n1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is AGKZLPUNPJCHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-9-11(10(2)20-15(17-9)18-16(19-20)24-3)7-14(22)23-8-12(21)13-5-4-6-25-13/h4-6H,7-8H2,1-3H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 376.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8823105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).