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

C24H18F3NO6S — CID 162076173

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

5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 162076173) has the molecular formula C24H18F3NO6S and a molecular weight of 505.47 g/mol. Its IUPAC name is 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 162076173
• Molecular Formula: C24H18F3NO6S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.08
• IUPAC Name: 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: CCc1cc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C24H18F3NO6S/c1-3-11-6-15(26)16(8-18(11)34-9-13-17(33-2)5-4-14(25)21(13)27)28-19(29)7-12-10-35-22(24(31)32)20(12)23(28)30/h4-6,8,10H,3,7,9H2,1-2H3,(H,31,32)
• InChIKey: ZBSQHILFHIIAGE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	4.74
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-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 162076173) is 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CCc1cc(F)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)cc1OCc1c(OC)ccc(F)c1F.

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

The InChIKey is ZBSQHILFHIIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO6S/c1-3-11-6-15(26)16(8-18(11)34-9-13-17(33-2)5-4-14(25)21(13)27)28-19(29)7-12-10-35-22(24(31)32)20(12)23(28)30/h4-6,8,10H,3,7,9H2,1-2H3,(H,31,32).

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

5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 505.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-ethyl-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 162076173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).