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

C28H25FN2O5S — CID 58172952

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

4-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 58172952) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[[7-[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-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
• PubChem CID: 58172952
• Molecular Formula: C28H25FN2O5S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.15
• IUPAC Name: 4-[[7-[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)cc2)c1
• InChI: InChI=1S/C28H25FN2O5S/c1-17-4-9-22(29)19(13-17)15-20(32)14-18-5-7-21(8-6-18)36-24-10-12-30-23-16-25(37-27(23)24)28(35)31-11-2-3-26(33)34/h4-10,12-13,16H,2-3,11,14-15H2,1H3,(H,31,35)(H,33,34)
• InChIKey: RIWRGGMQIDTVFN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.49
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-[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-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (CID 58172952) is 4-[[7-[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-[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-[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)cc2)c1.

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

The InChIKey is RIWRGGMQIDTVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-17-4-9-22(29)19(13-17)15-20(32)14-18-5-7-21(8-6-18)36-24-10-12-30-23-16-25(37-27(23)24)28(35)31-11-2-3-26(33)34/h4-10,12-13,16H,2-3,11,14-15H2,1H3,(H,31,35)(H,33,34).

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

4-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 520.58 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58172952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).