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

C29H32FN3O6S — CID 159481535

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

2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 159481535) has the molecular formula C29H32FN3O6S and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• PubChem CID: 159481535
• Molecular Formula: C29H32FN3O6S
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)cc1[C@H](Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCCCC1
• InChI: InChI=1S/C29H32FN3O6S/c1-16-22-23(34)25(29(2,3)28(35)36)32-33(27(22)40-24(16)26-31-12-13-38-26)15-21(39-18-8-6-5-7-9-18)19-14-17(30)10-11-20(19)37-4/h10-14,18,21H,5-9,15H2,1-4H3,(H,35,36)/t21-/m0/s1
• InChIKey: VNCVWXMIKSMPOW-NRFANRHFSA-N
• XLogP: 6.02
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 159481535) is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCCCC1.

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

The InChIKey is VNCVWXMIKSMPOW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32FN3O6S/c1-16-22-23(34)25(29(2,3)28(35)36)32-33(27(22)40-24(16)26-31-12-13-38-26)15-21(39-18-8-6-5-7-9-18)19-14-17(30)10-11-20(19)37-4/h10-14,18,21H,5-9,15H2,1-4H3,(H,35,36)/t21-/m0/s1.

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

2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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 569.66 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)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 159481535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).