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

C23H18FNO7S — CID 160735467

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

5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 160735467) has the molecular formula C23H18FNO7S and a molecular weight of 471.46 g/mol. Its IUPAC name is 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 160735467
• Molecular Formula: C23H18FNO7S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.08
• IUPAC Name: 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: COc1ccc(OC)c(COc2ccc(F)c(N3C(=O)Cc4csc(C(=O)O)c4C3=O)c2)c1
• InChI: InChI=1S/C23H18FNO7S/c1-30-14-4-6-18(31-2)12(7-14)10-32-15-3-5-16(24)17(9-15)25-19(26)8-13-11-33-21(23(28)29)20(13)22(25)27/h3-7,9,11H,8,10H2,1-2H3,(H,28,29)
• InChIKey: RUWRVDPCXNZWSS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 160735467) is 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is COc1ccc(OC)c(COc2ccc(F)c(N3C(=O)Cc4csc(C(=O)O)c4C3=O)c2)c1.

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

The InChIKey is RUWRVDPCXNZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO7S/c1-30-14-4-6-18(31-2)12(7-14)10-32-15-3-5-16(24)17(9-15)25-19(26)8-13-11-33-21(23(28)29)20(13)22(25)27/h3-7,9,11H,8,10H2,1-2H3,(H,28,29).

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

5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 471.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 160735467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).