[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

C24H24F3N3O5S — CID 121281797

About [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (PubChem CID 121281797) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
• PubChem CID: 121281797
• Molecular Formula: C24H24F3N3O5S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
• SMILES: O=C(O)OC1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CC[C@@H](C(F)(F)F)C3)C2CCC1CC2
• InChI: InChI=1S/C24H24F3N3O5S/c25-24(26,27)13-7-8-14-15(9-13)36-22(17(14)21-28-19(30-35-21)12-5-6-12)29-20(31)16-10-1-3-11(4-2-10)18(16)34-23(32)33/h10-13H,1-9H2,(H,29,31)(H,32,33)/t10?,11?,13-/m1/s1
• InChIKey: ZDYVICNCIWUUGS-GCZXYKMCSA-N
• XLogP: 6.05
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The IUPAC name of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (CID 121281797) is [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

What is the SMILES notation for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The canonical SMILES for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is O=C(O)OC1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CC[C@@H](C(F)(F)F)C3)C2CCC1CC2.

What is the InChIKey of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The InChIKey is ZDYVICNCIWUUGS-GCZXYKMCSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c25-24(26,27)13-7-8-14-15(9-13)36-22(17(14)21-28-19(30-35-21)12-5-6-12)29-20(31)16-10-1-3-11(4-2-10)18(16)34-23(32)33/h10-13H,1-9H2,(H,29,31)(H,32,33)/t10?,11?,13-/m1/s1.

What are the key properties of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate has a molecular weight of 523.53 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is sourced from PubChem (CID 121281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).