methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C15H16N4O2S2 — CID 124883203

About methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 124883203) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
• PubChem CID: 124883203
• Molecular Formula: C15H16N4O2S2
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.07
• IUPAC Name: methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
• SMILES: COC(=O)[C@H](Sc1nc2nc(C)c(C)c(C)n2n1)c1ccsc1
• InChI: InChI=1S/C15H16N4O2S2/c1-8-9(2)16-14-17-15(18-19(14)10(8)3)23-12(13(20)21-4)11-5-6-22-7-11/h5-7,12H,1-4H3/t12-/m1/s1
• InChIKey: KMCHJYHDCQGDNQ-GFCCVEGCSA-N
• XLogP: 3.12
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The IUPAC name of methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 124883203) is methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

What is the SMILES notation for methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The canonical SMILES for methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)[C@H](Sc1nc2nc(C)c(C)c(C)n2n1)c1ccsc1.

What is the InChIKey of methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The InChIKey is KMCHJYHDCQGDNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-8-9(2)16-14-17-15(18-19(14)10(8)3)23-12(13(20)21-4)11-5-6-22-7-11/h5-7,12H,1-4H3/t12-/m1/s1.

What are the key properties of methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 348.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 124883203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).