2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C21H20F3N3O4S — CID 118158559

About 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 118158559) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
• PubChem CID: 118158559
• Molecular Formula: C21H20F3N3O4S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
• SMILES: O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CCC(C(F)(F)F)C3)CCC1
• InChI: InChI=1S/C21H20F3N3O4S/c22-21(23,24)10-6-7-13-14(8-10)32-19(15(13)18-25-16(27-31-18)9-4-5-9)26-17(28)11-2-1-3-12(11)20(29)30/h9-10H,1-8H2,(H,26,28)(H,29,30)
• InChIKey: DMWSWRDYCNCKOL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 118158559) is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CCC(C(F)(F)F)C3)CCC1.

What is the InChIKey of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The InChIKey is DMWSWRDYCNCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)10-6-7-13-14(8-10)32-19(15(13)18-25-16(27-31-18)9-4-5-9)26-17(28)11-2-1-3-12(11)20(29)30/h9-10H,1-8H2,(H,26,28)(H,29,30).

What are the key properties of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 118158559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).