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

C27H23NO4S — CID 121268314

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

3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268314) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 121268314
• Molecular Formula: C27H23NO4S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.13
• IUPAC Name: 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccnc4OC)c3c2)cc1
• InChI: InChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-23(14-18)24(17-33-25)22-6-4-13-28-27(22)31-2/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)
• InChIKey: BCQKBYRIAJMZGE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	6.13
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-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268314) is 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

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

The canonical SMILES for 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccnc4OC)c3c2)cc1.

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

The InChIKey is BCQKBYRIAJMZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-23(14-18)24(17-33-25)22-6-4-13-28-27(22)31-2/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30).

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

3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 457.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).