3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C24H17F3N4O3S — CID 95916832

About 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 95916832) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
• PubChem CID: 95916832
• Molecular Formula: C24H17F3N4O3S
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.10
• IUPAC Name: 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
• SMILES: O=c1c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)n1CCc1cccs1
• InChI: InChI=1S/C24H17F3N4O3S/c25-24(26,27)16-6-3-5-15(13-16)21-28-20(34-29-21)14-31-19-9-2-1-8-18(19)22(32)30(23(31)33)11-10-17-7-4-12-35-17/h1-9,12-13H,10-11,14H2
• InChIKey: BDEPLHUEWNWVHW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 82.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?

The IUPAC name of 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 95916832) is 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

What is the SMILES notation for 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?

The canonical SMILES for 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is O=c1c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)n1CCc1cccs1.

What is the InChIKey of 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?

The InChIKey is BDEPLHUEWNWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c25-24(26,27)16-6-3-5-15(13-16)21-28-20(34-29-21)14-31-19-9-2-1-8-18(19)22(32)30(23(31)33)11-10-17-7-4-12-35-17/h1-9,12-13H,10-11,14H2.

What are the key properties of 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?

3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 498.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 95916832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).