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

C24H17F2NO5S — CID 165033399

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

5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 165033399) has the molecular formula C24H17F2NO5S and a molecular weight of 469.47 g/mol. Its IUPAC name is 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 165033399
• Molecular Formula: C24H17F2NO5S
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.08
• IUPAC Name: 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: CC(C)(C(=O)c1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1cccc(F)c1
• InChI: InChI=1S/C24H17F2NO5S/c1-24(2,14-4-3-5-15(25)10-14)21(29)12-6-7-16(26)17(8-12)27-18(28)9-13-11-33-20(23(31)32)19(13)22(27)30/h3-8,10-11H,9H2,1-2H3,(H,31,32)
• InChIKey: MZZNHEONZRUAIK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 165033399) is 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CC(C)(C(=O)c1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1cccc(F)c1.

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

The InChIKey is MZZNHEONZRUAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO5S/c1-24(2,14-4-3-5-15(25)10-14)21(29)12-6-7-16(26)17(8-12)27-18(28)9-13-11-33-20(23(31)32)19(13)22(27)30/h3-8,10-11H,9H2,1-2H3,(H,31,32).

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

5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 469.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-5-[2-(3-fluorophenyl)-2-methylpropanoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165033399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).