[2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate

C23H20N4O6S — CID 86206691

About [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate

[2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate (PubChem CID 86206691) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate
• PubChem CID: 86206691
• Molecular Formula: C23H20N4O6S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.11
• IUPAC Name: [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1c(OC)cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc1OC
• InChI: InChI=1S/C23H20N4O6S/c1-5-31-23(28)33-19-16(29-3)10-13(11-17(19)30-4)21-26-27-20(24-25-22(27)34-21)18-12(2)14-8-6-7-9-15(14)32-18/h6-11H,5H2,1-4H3
• InChIKey: LMAFVIMATLOXOU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate?

The IUPAC name of [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate (CID 86206691) is [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate.

What is the SMILES notation for [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate?

The canonical SMILES for [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate is CCOC(=O)Oc1c(OC)cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc1OC.

What is the InChIKey of [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate?

The InChIKey is LMAFVIMATLOXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-5-31-23(28)33-19-16(29-3)10-13(11-17(19)30-4)21-26-27-20(24-25-22(27)34-21)18-12(2)14-8-6-7-9-15(14)32-18/h6-11H,5H2,1-4H3.

What are the key properties of [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate?

[2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate has a molecular weight of 480.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate is sourced from PubChem (CID 86206691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).