3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C23H28N2O3S — CID 59497878

About 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 59497878) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 59497878
• Molecular Formula: C23H28N2O3S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.18
• IUPAC Name: 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: CCc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1CCC(=O)O
• InChI: InChI=1S/C23H28N2O3S/c1-6-16-11-18(10-14(4)19(16)7-8-21(26)27)22-24-23(28-25-22)20-12-17(9-13(2)3)15(5)29-20/h10-13H,6-9H2,1-5H3,(H,26,27)
• InChIKey: YCYDZMBOTKRMEV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 59497878) is 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CCc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1CCC(=O)O.

What is the InChIKey of 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is YCYDZMBOTKRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-16-11-18(10-14(4)19(16)7-8-21(26)27)22-24-23(28-25-22)20-12-17(9-13(2)3)15(5)29-20/h10-13H,6-9H2,1-5H3,(H,26,27).

What are the key properties of 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 412.56 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-6-methyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 59497878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).