2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid

C29H22FN3O4S — CID 58032481

About 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid (PubChem CID 58032481) has the molecular formula C29H22FN3O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid
• PubChem CID: 58032481
• Molecular Formula: C29H22FN3O4S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)c4ccc(-c5ccccn5)s4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C29H22FN3O4S/c1-17-5-8-19(9-6-17)28-32-27(33-37-28)21-10-7-18(15-22(21)30)14-20(29(35)36)16-24(34)26-12-11-25(38-26)23-4-2-3-13-31-23/h2-13,15,20H,14,16H2,1H3,(H,35,36)
• InChIKey: NBHSJHDISZPARQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid?

The IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid (CID 58032481) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid.

What is the SMILES notation for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid?

The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)c4ccc(-c5ccccn5)s4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid?

The InChIKey is NBHSJHDISZPARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4S/c1-17-5-8-19(9-6-17)28-32-27(33-37-28)21-10-7-18(15-22(21)30)14-20(29(35)36)16-24(34)26-12-11-25(38-26)23-4-2-3-13-31-23/h2-13,15,20H,14,16H2,1H3,(H,35,36).

What are the key properties of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid?

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid has a molecular weight of 527.58 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-4-(5-pyridin-2-ylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 58032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).