3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C24H17F2NO5S — CID 54205388

About 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 54205388) has the molecular formula C24H17F2NO5S and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• PubChem CID: 54205388
• Molecular Formula: C24H17F2NO5S
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.08
• IUPAC Name: 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• SMILES: COc1cc2sc(C=C(C(=O)O)c3ccncc3)c(Oc3ccc(F)cc3F)c2cc1OC
• InChI: InChI=1S/C24H17F2NO5S/c1-30-19-10-16-21(12-20(19)31-2)33-22(11-15(24(28)29)13-5-7-27-8-6-13)23(16)32-18-4-3-14(25)9-17(18)26/h3-12H,1-2H3,(H,28,29)
• InChIKey: PSDFVFYAFUGJGF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The IUPAC name of 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 54205388) is 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

What is the SMILES notation for 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The canonical SMILES for 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1cc2sc(C=C(C(=O)O)c3ccncc3)c(Oc3ccc(F)cc3F)c2cc1OC.

What is the InChIKey of 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The InChIKey is PSDFVFYAFUGJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO5S/c1-30-19-10-16-21(12-20(19)31-2)33-22(11-15(24(28)29)13-5-7-27-8-6-13)23(16)32-18-4-3-14(25)9-17(18)26/h3-12H,1-2H3,(H,28,29).

What are the key properties of 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 469.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 54205388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).