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

C21H14ClFN2O6S2 — CID 165064769

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

5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 165064769) has the molecular formula C21H14ClFN2O6S2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 165064769
• Molecular Formula: C21H14ClFN2O6S2
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.00
• IUPAC Name: 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: CN(c1ccccc1F)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
• InChI: InChI=1S/C21H14ClFN2O6S2/c1-24(15-5-3-2-4-14(15)23)33(30,31)12-6-7-13(22)16(9-12)25-17(26)8-11-10-32-19(21(28)29)18(11)20(25)27/h2-7,9-10H,8H2,1H3,(H,28,29)
• InChIKey: RUAIJDBNFNMXTH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	3.79
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-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 165064769) is 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CN(c1ccccc1F)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.

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

The InChIKey is RUAIJDBNFNMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O6S2/c1-24(15-5-3-2-4-14(15)23)33(30,31)12-6-7-13(22)16(9-12)25-17(26)8-11-10-32-19(21(28)29)18(11)20(25)27/h2-7,9-10H,8H2,1H3,(H,28,29).

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

5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 508.94 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165064769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).