1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

C25H19N3O4S — CID 55390008

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 55390008) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
• PubChem CID: 55390008
• Molecular Formula: C25H19N3O4S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.11
• IUPAC Name: 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
• SMILES: COc1ccc(-c2cc(C(=O)OC(C)c3nnc(-c4cccs4)o3)c3ccccc3n2)cc1
• InChI: InChI=1S/C25H19N3O4S/c1-15(23-27-28-24(32-23)22-8-5-13-33-22)31-25(29)19-14-21(16-9-11-17(30-2)12-10-16)26-20-7-4-3-6-18(19)20/h3-15H,1-2H3
• InChIKey: NLKYQJAIYCYNDS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?

The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 55390008) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate.

What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?

The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)c3nnc(-c4cccs4)o3)c3ccccc3n2)cc1.

What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?

The InChIKey is NLKYQJAIYCYNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-15(23-27-28-24(32-23)22-8-5-13-33-22)31-25(29)19-14-21(16-9-11-17(30-2)12-10-16)26-20-7-4-3-6-18(19)20/h3-15H,1-2H3.

What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate?

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 55390008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).