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

C21H13ClF2N2O6S2 — CID 164991365

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

5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 164991365) has the molecular formula C21H13ClF2N2O6S2 and a molecular weight of 526.93 g/mol. Its IUPAC name is 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 164991365
• Molecular Formula: C21H13ClF2N2O6S2
• Molecular Weight: 526.93 g/mol
• Exact Mass: 525.99
• IUPAC Name: 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
• InChI: InChI=1S/C21H13ClF2N2O6S2/c1-25(15-5-2-11(23)7-14(15)24)34(31,32)12-3-4-13(22)16(8-12)26-17(27)6-10-9-33-19(21(29)30)18(10)20(26)28/h2-5,7-9H,6H2,1H3,(H,29,30)
• InChIKey: GXCZVTVJTPZGAX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.93
LogP ≤ 5	3.93
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-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 164991365) is 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.

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

The InChIKey is GXCZVTVJTPZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O6S2/c1-25(15-5-2-11(23)7-14(15)24)34(31,32)12-3-4-13(22)16(8-12)26-17(27)6-10-9-33-19(21(29)30)18(10)20(26)28/h2-5,7-9H,6H2,1H3,(H,29,30).

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

5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 526.93 g/mol, XLogP of 3.93, 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-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164991365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).