5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C24H18F3NO5S2 — CID 165029627

About 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 165029627) has the molecular formula C24H18F3NO5S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 165029627
• Molecular Formula: C24H18F3NO5S2
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.06
• IUPAC Name: 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: COc1ccc(F)c(F)c1C(C)(C)Sc1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
• InChI: InChI=1S/C24H18F3NO5S2/c1-24(2,19-16(33-3)7-6-14(26)20(19)27)35-12-4-5-13(25)15(9-12)28-17(29)8-11-10-34-21(23(31)32)18(11)22(28)30/h4-7,9-10H,8H2,1-3H3,(H,31,32)
• InChIKey: MLBDPASZBQSLNQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	5.63
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-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 165029627) is 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is COc1ccc(F)c(F)c1C(C)(C)Sc1ccc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.

What is the InChIKey of 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The InChIKey is MLBDPASZBQSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S2/c1-24(2,19-16(33-3)7-6-14(26)20(19)27)35-12-4-5-13(25)15(9-12)28-17(29)8-11-10-34-21(23(31)32)18(11)22(28)30/h4-7,9-10H,8H2,1-3H3,(H,31,32).

What are the key properties of 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165029627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).