7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

C24H17F2NO4S — CID 58172943

About 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 58172943) has the molecular formula C24H17F2NO4S and a molecular weight of 453.47 g/mol. Its IUPAC name is 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 58172943
• Molecular Formula: C24H17F2NO4S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.08
• IUPAC Name: 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)O)sc34)cc2F)c1
• InChI: InChI=1S/C24H17F2NO4S/c1-13-2-5-18(25)15(8-13)10-16(28)9-14-3-4-17(11-19(14)26)31-21-6-7-27-20-12-22(24(29)30)32-23(20)21/h2-8,11-12H,9-10H2,1H3,(H,29,30)
• InChIKey: DYSBIROHKXDWKC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (CID 58172943) is 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)O)sc34)cc2F)c1.

What is the InChIKey of 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?

The InChIKey is DYSBIROHKXDWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4S/c1-13-2-5-18(25)15(8-13)10-16(28)9-14-3-4-17(11-19(14)26)31-21-6-7-27-20-12-22(24(29)30)32-23(20)21/h2-8,11-12H,9-10H2,1H3,(H,29,30).

What are the key properties of 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?

7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 58172943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).