3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

C22H21F3N2O4S — CID 149482976

About 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 149482976) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• PubChem CID: 149482976
• Molecular Formula: C22H21F3N2O4S
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.12
• IUPAC Name: 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)C2CCC1CC2
• InChI: InChI=1S/C22H21F3N2O4S/c23-22(24,25)21-26-19(31-27-21)18-12-3-1-2-4-14(12)32-15(18)9-13(28)16-10-5-7-11(8-6-10)17(16)20(29)30/h10-11H,1-9H2,(H,29,30)
• InChIKey: ZDPVKPDTRFRGRA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 149482976) is 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)C2CCC1CC2.

What is the InChIKey of 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The InChIKey is ZDPVKPDTRFRGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c23-22(24,25)21-26-19(31-27-21)18-12-3-1-2-4-14(12)32-15(18)9-13(28)16-10-5-7-11(8-6-10)17(16)20(29)30/h10-11H,1-9H2,(H,29,30).

What are the key properties of 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 466.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 149482976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).