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

C22H15F2NO5S2 — CID 165014370

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

5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 165014370) has the molecular formula C22H15F2NO5S2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 165014370
• Molecular Formula: C22H15F2NO5S2
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.04
• IUPAC Name: 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: COc1ccc(F)cc1CSc1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
• InChI: InChI=1S/C22H15F2NO5S2/c1-30-17-5-2-13(23)6-11(17)9-31-14-3-4-15(24)16(8-14)25-18(26)7-12-10-32-20(22(28)29)19(12)21(25)27/h2-6,8,10H,7,9H2,1H3,(H,28,29)
• InChIKey: KEOPMQGYTJGXSG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	4.75
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-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 165014370) is 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is COc1ccc(F)cc1CSc1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.

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

The InChIKey is KEOPMQGYTJGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO5S2/c1-30-17-5-2-13(23)6-11(17)9-31-14-3-4-15(24)16(8-14)25-18(26)7-12-10-32-20(22(28)29)19(12)21(25)27/h2-6,8,10H,7,9H2,1H3,(H,28,29).

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

5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 475.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165014370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).