5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C23H17ClFNO6S — CID 159467669

About 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 159467669) has the molecular formula C23H17ClFNO6S and a molecular weight of 489.91 g/mol. Its IUPAC name is 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 159467669
• Molecular Formula: C23H17ClFNO6S
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.04
• IUPAC Name: 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: COc1cccc(F)c1C(C)Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
• InChI: InChI=1S/C23H17ClFNO6S/c1-11(19-15(25)4-3-5-17(19)31-2)32-13-6-7-14(24)16(9-13)26-18(27)8-12-10-33-21(23(29)30)20(12)22(26)28/h3-7,9-11H,8H2,1-2H3,(H,29,30)
• InChIKey: LVJXPQUNJUPKMS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 159467669) is 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is COc1cccc(F)c1C(C)Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.

What is the InChIKey of 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The InChIKey is LVJXPQUNJUPKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO6S/c1-11(19-15(25)4-3-5-17(19)31-2)32-13-6-7-14(24)16(9-13)26-18(27)8-12-10-33-21(23(29)30)20(12)22(26)28/h3-7,9-11H,8H2,1-2H3,(H,29,30).

What are the key properties of 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 489.91 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 159467669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).