2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one

C27H26N4O2S2 — CID 95916698

About 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one

2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one (PubChem CID 95916698) has the molecular formula C27H26N4O2S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one
• PubChem CID: 95916698
• Molecular Formula: C27H26N4O2S2
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one
• SMILES: CC(C)(C)c1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3cccs3)n2)cc1
• InChI: InChI=1S/C27H26N4O2S2/c1-27(2,3)19-12-10-18(11-13-19)24-29-23(33-30-24)17-35-26-28-22-9-5-4-8-21(22)25(32)31(26)15-14-20-7-6-16-34-20/h4-13,16H,14-15,17H2,1-3H3
• InChIKey: FKTIXEPIDPIRPA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one?

The IUPAC name of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one (CID 95916698) is 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one.

What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one?

The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one is CC(C)(C)c1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3cccs3)n2)cc1.

What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one?

The InChIKey is FKTIXEPIDPIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S2/c1-27(2,3)19-12-10-18(11-13-19)24-29-23(33-30-24)17-35-26-28-22-9-5-4-8-21(22)25(32)31(26)15-14-20-7-6-16-34-20/h4-13,16H,14-15,17H2,1-3H3.

What are the key properties of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one?

2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one has a molecular weight of 502.67 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one is sourced from PubChem (CID 95916698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).