5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C24H18FNO4S2 — CID 164985188

About 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 164985188) has the molecular formula C24H18FNO4S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 164985188
• Molecular Formula: C24H18FNO4S2
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.07
• IUPAC Name: 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1scc2c1C(=O)N(c1cc(SC3(c4ccccc4)CCC3)ccc1F)C(=O)C2
• InChI: InChI=1S/C24H18FNO4S2/c25-17-8-7-16(32-24(9-4-10-24)15-5-2-1-3-6-15)12-18(17)26-19(27)11-14-13-31-21(23(29)30)20(14)22(26)28/h1-3,5-8,12-13H,4,9-11H2,(H,29,30)
• InChIKey: GBCHXGHEPCCNEI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.49
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-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 164985188) is 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is O=C(O)c1scc2c1C(=O)N(c1cc(SC3(c4ccccc4)CCC3)ccc1F)C(=O)C2.

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

The InChIKey is GBCHXGHEPCCNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S2/c25-17-8-7-16(32-24(9-4-10-24)15-5-2-1-3-6-15)12-18(17)26-19(27)11-14-13-31-21(23(29)30)20(14)22(26)28/h1-3,5-8,12-13H,4,9-11H2,(H,29,30).

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

5-[2-fluoro-5-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 467.54 g/mol, XLogP of 5.49, 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-(1-phenylcyclobutyl)sulfanylphenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164985188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).