3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid

C24H23NO5S — CID 68882639

About 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid

3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid (PubChem CID 68882639) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid
• PubChem CID: 68882639
• Molecular Formula: C24H23NO5S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.13
• IUPAC Name: 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid
• SMILES: Cc1oc(-c2cc3ccccc3s2)nc1COc1ccc(CCOCCC(=O)O)cc1
• InChI: InChI=1S/C24H23NO5S/c1-16-20(25-24(30-16)22-14-18-4-2-3-5-21(18)31-22)15-29-19-8-6-17(7-9-19)10-12-28-13-11-23(26)27/h2-9,14H,10-13,15H2,1H3,(H,26,27)
• InChIKey: IILQTXNBDFLTEM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid (CID 68882639) is 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid is Cc1oc(-c2cc3ccccc3s2)nc1COc1ccc(CCOCCC(=O)O)cc1.

What is the InChIKey of 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid?

The InChIKey is IILQTXNBDFLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-16-20(25-24(30-16)22-14-18-4-2-3-5-21(18)31-22)15-29-19-8-6-17(7-9-19)10-12-28-13-11-23(26)27/h2-9,14H,10-13,15H2,1H3,(H,26,27).

What are the key properties of 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid?

3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid has a molecular weight of 437.52 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 68882639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).