[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate

C16H16N4O3S — CID 55665428

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
SMILESCc1cc(C)n2nc(CC(=O)OCC(=O)c3ccc(C)s3)nc2n1
InChIInChI=1S/C16H16N4O3S/c1-9-6-10(2)20-16(17-9)18-14(19-20)7-15(22)23-8-12(21)13-5-4-11(3)24-13/h4-6H,7-8H2,1-3H3
InChIKeyGWKJSZGDXASPRR-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.08
Rot. Bonds5

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate (PubChem CID 55665428) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
PubChem CID55665428
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
SMILESCc1cc(C)n2nc(CC(=O)OCC(=O)c3ccc(C)s3)nc2n1
InChIInChI=1S/C16H16N4O3S/c1-9-6-10(2)20-16(17-9)18-14(19-20)7-15(22)23-8-12(21)13-5-4-11(3)24-13/h4-6H,7-8H2,1-3H3
InChIKeyGWKJSZGDXASPRR-UHFFFAOYSA-N
XLogP2.08
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[2-(4,6-Dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2372988
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659061
(2-Oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459569
(4-Oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862740
[2-[5-(Acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521517
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782981
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783129
(2-Oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818262
(4-Oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819785
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8820085
(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
(4-Oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823987

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate (CID 55665428) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate is Cc1cc(C)n2nc(CC(=O)OCC(=O)c3ccc(C)s3)nc2n1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The InChIKey is GWKJSZGDXASPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9-6-10(2)20-16(17-9)18-14(19-20)7-15(22)23-8-12(21)13-5-4-11(3)24-13/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate has a molecular weight of 344.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate is sourced from PubChem (CID 55665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).