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

C18H21N5O3S2 — CID 18274302

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

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 18274302) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

• Compound Name: [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• PubChem CID: 18274302
• Molecular Formula: C18H21N5O3S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.11
• IUPAC Name: [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• SMILES: CSc1nc2nc(C)c(CC(=O)OC(C)C(=O)NCc3cccs3)c(C)n2n1
• InChI: InChI=1S/C18H21N5O3S2/c1-10-14(11(2)23-17(20-10)21-18(22-23)27-4)8-15(24)26-12(3)16(25)19-9-13-6-5-7-28-13/h5-7,12H,8-9H2,1-4H3,(H,19,25)
• InChIKey: UOJGNIYCUCAYIS-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 18274302) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OC(C)C(=O)NCc3cccs3)c(C)n2n1.

What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The InChIKey is UOJGNIYCUCAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-10-14(11(2)23-17(20-10)21-18(22-23)27-4)8-15(24)26-12(3)16(25)19-9-13-6-5-7-28-13/h5-7,12H,8-9H2,1-4H3,(H,19,25).

What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 419.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 18274302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).