3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

C28H25NO4S — CID 121268592

About 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268592) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 121268592
• Molecular Formula: C28H25NO4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.15
• IUPAC Name: 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OC)nc4C)c3c2)cc1
• InChI: InChI=1S/C28H25NO4S/c1-4-5-21(15-28(30)31)20-7-9-22(10-8-20)33-16-19-6-12-26-24(14-19)25(17-34-26)23-11-13-27(32-3)29-18(23)2/h6-14,17,21H,15-16H2,1-3H3,(H,30,31)
• InChIKey: HPEATIYWOZAFOL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268592) is 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OC)nc4C)c3c2)cc1.

What is the InChIKey of 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is HPEATIYWOZAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-4-5-21(15-28(30)31)20-7-9-22(10-8-20)33-16-19-6-12-26-24(14-19)25(17-34-26)23-11-13-27(32-3)29-18(23)2/h6-14,17,21H,15-16H2,1-3H3,(H,30,31).

What are the key properties of 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?

3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).