5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C23H16F3NO7S — CID 159713209

About 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 159713209) has the molecular formula C23H16F3NO7S and a molecular weight of 507.44 g/mol. Its IUPAC name is 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 159713209
• Molecular Formula: C23H16F3NO7S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.06
• IUPAC Name: 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1scc2c1C(=O)N(c1cc(OCc3c(OCCO)ccc(F)c3F)ccc1F)C(=O)C2
• InChI: InChI=1S/C23H16F3NO7S/c24-14-2-1-12(34-9-13-17(33-6-5-28)4-3-15(25)20(13)26)8-16(14)27-18(29)7-11-10-35-21(23(31)32)19(11)22(27)30/h1-4,8,10,28H,5-7,9H2,(H,31,32)
• InChIKey: MZCHSNQCPRFEBV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 159713209) is 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is O=C(O)c1scc2c1C(=O)N(c1cc(OCc3c(OCCO)ccc(F)c3F)ccc1F)C(=O)C2.

What is the InChIKey of 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The InChIKey is MZCHSNQCPRFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO7S/c24-14-2-1-12(34-9-13-17(33-6-5-28)4-3-15(25)20(13)26)8-16(14)27-18(29)7-11-10-35-21(23(31)32)19(11)22(27)30/h1-4,8,10,28H,5-7,9H2,(H,31,32).

What are the key properties of 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 507.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 159713209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).