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

C87H96F2N10O21S3 — CID 159481534

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-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 159481534) has the molecular formula C87H96F2N10O21S3 and a molecular weight of 1751.97 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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• PubChem CID: 159481534
• Molecular Formula: C87H96F2N10O21S3
• Molecular Weight: 1751.97 g/mol
• Exact Mass: 1750.59
• 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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
• SMILES: COC(=O)N1CCC(O[C@@H](Cn2nc(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2OC)CC1.COc1ccc(F)cc1[C@@H](Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccc(F)cc1[C@H](Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCCCC1
• InChI: InChI=1S/C30H34N4O8S.C29H32FN3O6S.C28H30FN3O7S/c1-17-22-23(35)25(30(2,3)28(36)37)32-34(27(22)43-24(17)26-31-12-15-41-26)16-21(19-8-6-7-9-20(19)39-4)42-18-10-13-33(14-11-18)29(38)40-5;1-16-22-23(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;1-15-21-22(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/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,36,37);10-14,18,21H,5-9,15H2,1-4H3,(H,35,36);5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,34,35)/t2*21-;20-/m001/s1
• InChIKey: LXBIASFBKWXNJR-HRYLEOJBSA-N
• XLogP: 15.67
• TPSA: 388.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.97
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 159481534) 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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is COC(=O)N1CCC(O[C@@H](Cn2nc(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2OC)CC1.COc1ccc(F)cc1[C@@H](Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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 LXBIASFBKWXNJR-HRYLEOJBSA-N. The full InChI is InChI=1S/C30H34N4O8S.C29H32FN3O6S.C28H30FN3O7S/c1-17-22-23(35)25(30(2,3)28(36)37)32-34(27(22)43-24(17)26-31-12-15-41-26)16-21(19-8-6-7-9-20(19)39-4)42-18-10-13-33(14-11-18)29(38)40-5;1-16-22-23(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;1-15-21-22(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/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,36,37);10-14,18,21H,5-9,15H2,1-4H3,(H,35,36);5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,34,35)/t2*21-;20-/m001/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-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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 1751.97 g/mol, XLogP of 15.67, 27 rotatable bonds, 3 hydrogen bond donors, and 30 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;2-[1-[(2S)-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-[(2R)-2-(1-methoxycarbonylpiperidin-4-yl)oxy-2-(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 159481534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).