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

C24H24F3N3O4S — CID 118158760

IUPAC3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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(C4CC4)no2)CC[C@@H](C(F)(F)F)C3)C2CCC1CC2
InChIInChI=1S/C24H24F3N3O4S/c25-24(26,27)13-7-8-14-15(9-13)35-22(18(14)21-28-19(30-34-21)12-5-6-12)29-20(31)16-10-1-3-11(4-2-10)17(16)23(32)33/h10-13H,1-9H2,(H,29,31)(H,32,33)/t10?,11?,13-/m1/s1
InChIKeyMCVJQEHCVFYWAY-GCZXYKMCSA-N
MW507.53 g/mol
LogP5.48
Rot. Bonds5

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

3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 118158760) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
PubChem CID118158760
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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(C4CC4)no2)CC[C@@H](C(F)(F)F)C3)C2CCC1CC2
InChIInChI=1S/C24H24F3N3O4S/c25-24(26,27)13-7-8-14-15(9-13)35-22(18(14)21-28-19(30-34-21)12-5-6-12)29-20(31)16-10-1-3-11(4-2-10)17(16)23(32)33/h10-13H,1-9H2,(H,29,31)(H,32,33)/t10?,11?,13-/m1/s1
InChIKeyMCVJQEHCVFYWAY-GCZXYKMCSA-N
XLogP5.48
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 118158760) is 3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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(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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The InChIKey is MCVJQEHCVFYWAY-GCZXYKMCSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c25-24(26,27)13-7-8-14-15(9-13)35-22(18(14)21-28-19(30-34-21)12-5-6-12)29-20(31)16-10-1-3-11(4-2-10)17(16)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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-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 507.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118158760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).