2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

C28H30FN3O7S — CID 158974291

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 158974291) has the molecular formula C28H30FN3O7S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• PubChem CID: 158974291
• Molecular Formula: C28H30FN3O7S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)cc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C28H30FN3O7S/c1-15-21-22(33)24(28(2,3)27(34)35)31-32(26(21)40-23(15)25-30-9-12-38-25)14-20(39-17-7-10-37-11-8-17)18-13-16(29)5-6-19(18)36-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,34,35)
• InChIKey: JOEPZOOAKQGXDM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 158974291) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?

The InChIKey is JOEPZOOAKQGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O7S/c1-15-21-22(33)24(28(2,3)27(34)35)31-32(26(21)40-23(15)25-30-9-12-38-25)14-20(39-17-7-10-37-11-8-17)18-13-16(29)5-6-19(18)36-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,34,35).

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid has a molecular weight of 571.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158974291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).