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

C29H26F2N2O6S2 — CID 58172946

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

4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid (PubChem CID 58172946) has the molecular formula C29H26F2N2O6S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
• PubChem CID: 58172946
• Molecular Formula: C29H26F2N2O6S2
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.12
• IUPAC Name: 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(=O)CCCC(=O)O)sc34)cc2F)c1
• InChI: InChI=1S/C29H26F2N2O6S2/c1-17-5-8-22(30)19(12-17)14-20(34)13-18-6-7-21(15-23(18)31)39-25-9-10-32-24-16-26(40-28(24)25)29(37)33-41(2,38)11-3-4-27(35)36/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,35,36)
• InChIKey: HNZBZIPUMSEQBH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid (CID 58172946) is 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid.

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

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

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

The InChIKey is HNZBZIPUMSEQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O6S2/c1-17-5-8-22(30)19(12-17)14-20(34)13-18-6-7-21(15-23(18)31)39-25-9-10-32-24-16-26(40-28(24)25)29(37)33-41(2,38)11-3-4-27(35)36/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,35,36).

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

4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid has a molecular weight of 600.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 58172946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).