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

C21H20F3N3O4S — CID 72734619

IUPAC3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)C2CCC1CC2
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)20-26-17(31-27-20)15-11-3-1-2-4-12(11)32-18(15)25-16(28)13-9-5-7-10(8-6-9)14(13)19(29)30/h9-10H,1-8H2,(H,25,28)(H,29,30)
InChIKeyGQNPADZFEYNHRK-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.84
Rot. Bonds4

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

3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 72734619) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
PubChem CID72734619
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)C2CCC1CC2
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)20-26-17(31-27-20)15-11-3-1-2-4-12(11)32-18(15)25-16(28)13-9-5-7-10(8-6-9)14(13)19(29)30/h9-10H,1-8H2,(H,25,28)(H,29,30)
InChIKeyGQNPADZFEYNHRK-UHFFFAOYSA-N
XLogP4.84
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 72734619) is 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)C2CCC1CC2.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The InChIKey is GQNPADZFEYNHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)20-26-17(31-27-20)15-11-3-1-2-4-12(11)32-18(15)25-16(28)13-9-5-7-10(8-6-9)14(13)19(29)30/h9-10H,1-8H2,(H,25,28)(H,29,30).
What are the key properties of 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 72734619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).