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

C29H27FN2O6S2 — CID 58172935

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

4-[N-[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid (PubChem CID 58172935) has the molecular formula C29H27FN2O6S2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[N-[7-[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-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
• PubChem CID: 58172935
• Molecular Formula: C29H27FN2O6S2
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.13
• IUPAC Name: 4-[N-[7-[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)cc2)c1
• InChI: InChI=1S/C29H27FN2O6S2/c1-18-5-10-23(30)20(14-18)16-21(33)15-19-6-8-22(9-7-19)38-25-11-12-31-24-17-26(39-28(24)25)29(36)32-40(2,37)13-3-4-27(34)35/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,34,35)
• InChIKey: CPJUNSIRNMGRHQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[N-[7-[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-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid (CID 58172935) is 4-[N-[7-[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-[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-[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)cc2)c1.

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

The InChIKey is CPJUNSIRNMGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6S2/c1-18-5-10-23(30)20(14-18)16-21(33)15-19-6-8-22(9-7-19)38-25-11-12-31-24-17-26(39-28(24)25)29(36)32-40(2,37)13-3-4-27(34)35/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,34,35).

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

4-[N-[7-[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 582.68 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[7-[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 58172935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).