2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

C29H34N4O6S — CID 146271246

About 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 146271246) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• PubChem CID: 146271246
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C)CC1
• InChI: InChI=1S/C29H34N4O6S/c1-17-22-23(34)25(29(2,3)28(35)36)31-33(27(22)40-24(17)26-30-12-15-38-26)16-21(19-8-6-7-9-20(19)37-5)39-18-10-13-32(4)14-11-18/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,35,36)
• InChIKey: FPPJZJQDPQDJGF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 119.92 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	566.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 146271246) is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C)CC1.

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

The InChIKey is FPPJZJQDPQDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-17-22-23(34)25(29(2,3)28(35)36)31-33(27(22)40-24(17)26-30-12-15-38-26)16-21(19-8-6-7-9-20(19)37-5)39-18-10-13-32(4)14-11-18/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,35,36).

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

2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid has a molecular weight of 566.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146271246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).