3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

C23H25N3O4S — CID 73441853

About 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 73441853) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• PubChem CID: 73441853
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• SMILES: Cc1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C3CC3)no2)c1C1CC1
• InChI: InChI=1S/C23H25N3O4S/c1-10-15(11-2-3-11)18(21-24-19(26-30-21)14-8-9-14)22(31-10)25-20(27)16-12-4-6-13(7-5-12)17(16)23(28)29/h11-14H,2-9H2,1H3,(H,25,27)(H,28,29)
• InChIKey: RPHDYZRBTDLXFZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 73441853) is 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is Cc1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C3CC3)no2)c1C1CC1.

What is the InChIKey of 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The InChIKey is RPHDYZRBTDLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-10-15(11-2-3-11)18(21-24-19(26-30-21)14-8-9-14)22(31-10)25-20(27)16-12-4-6-13(7-5-12)17(16)23(28)29/h11-14H,2-9H2,1H3,(H,25,27)(H,28,29).

What are the key properties of 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 73441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).