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

C28H24F2N2O5S — CID 58172949

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

4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 58172949) has the molecular formula C28H24F2N2O5S and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
• PubChem CID: 58172949
• Molecular Formula: C28H24F2N2O5S
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.14
• IUPAC Name: 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCCC(=O)O)sc34)cc2F)c1
• InChI: InChI=1S/C28H24F2N2O5S/c1-16-4-7-21(29)18(11-16)13-19(33)12-17-5-6-20(14-22(17)30)37-24-8-10-31-23-15-25(38-27(23)24)28(36)32-9-2-3-26(34)35/h4-8,10-11,14-15H,2-3,9,12-13H2,1H3,(H,32,36)(H,34,35)
• InChIKey: OWHZEBPGBUAEHR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (CID 58172949) is 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid.

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

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

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

The InChIKey is OWHZEBPGBUAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O5S/c1-16-4-7-21(29)18(11-16)13-19(33)12-17-5-6-20(14-22(17)30)37-24-8-10-31-23-15-25(38-27(23)24)28(36)32-9-2-3-26(34)35/h4-8,10-11,14-15H,2-3,9,12-13H2,1H3,(H,32,36)(H,34,35).

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

4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 538.57 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58172949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).