2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid

C122H137N13O29S4 — CID 159151194

About 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid

2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid (PubChem CID 159151194) has the molecular formula C122H137N13O29S4 and a molecular weight of 2377.77 g/mol. Its IUPAC name is 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
• PubChem CID: 159151194
• Molecular Formula: C122H137N13O29S4
• Molecular Weight: 2377.77 g/mol
• Exact Mass: 2375.85
• IUPAC Name: 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
• SMILES: COc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C(C)=O)CC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/2C31H35N3O7S.C30H34N4O7S.C30H33N3O8S/c2*1-19-24-25(35)27(31(30(36)37)12-6-3-7-13-31)33-34(29(24)42-26(19)28-32-14-17-40-28)18-23(41-20-10-15-39-16-11-20)21-8-4-5-9-22(21)38-2;1-17-23-24(36)26(30(3,4)29(37)38)32-34(28(23)42-25(17)27-31-12-15-40-27)16-22(20-8-6-7-9-21(20)39-5)41-19-10-13-33(14-11-19)18(2)35;1-18-23-24(34)26(30(29(35)36)9-14-39-15-10-30)32-33(28(23)42-25(18)27-31-11-16-40-27)17-22(41-19-7-12-38-13-8-19)20-5-3-4-6-21(20)37-2/h2*4-5,8-9,14,17,20,23H,3,6-7,10-13,15-16,18H2,1-2H3,(H,36,37);6-9,12,15,19,22H,10-11,13-14,16H2,1-5H3,(H,37,38);3-6,11,16,19,22H,7-10,12-15,17H2,1-2H3,(H,35,36)
• InChIKey: KJHSUVHKMAKCPR-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 523.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 36
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.77
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?

The IUPAC name of 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid (CID 159151194) is 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid.

What is the SMILES notation for 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?

The canonical SMILES for 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid is COc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C(C)=O)CC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1nc(C2(C(=O)O)CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?

The InChIKey is KJHSUVHKMAKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35N3O7S.C30H34N4O7S.C30H33N3O8S/c2*1-19-24-25(35)27(31(30(36)37)12-6-3-7-13-31)33-34(29(24)42-26(19)28-32-14-17-40-28)18-23(41-20-10-15-39-16-11-20)21-8-4-5-9-22(21)38-2;1-17-23-24(36)26(30(3,4)29(37)38)32-34(28(23)42-25(17)27-31-12-15-40-27)16-22(20-8-6-7-9-21(20)39-5)41-19-10-13-33(14-11-19)18(2)35;1-18-23-24(34)26(30(29(35)36)9-14-39-15-10-30)32-33(28(23)42-25(18)27-31-11-16-40-27)17-22(41-19-7-12-38-13-8-19)20-5-3-4-6-21(20)37-2/h2*4-5,8-9,14,17,20,23H,3,6-7,10-13,15-16,18H2,1-2H3,(H,36,37);6-9,12,15,19,22H,10-11,13-14,16H2,1-5H3,(H,37,38);3-6,11,16,19,22H,7-10,12-15,17H2,1-2H3,(H,35,36).

What are the key properties of 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?

2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid has a molecular weight of 2377.77 g/mol, XLogP of 20.37, 36 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1-acetylpiperidin-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;bis(1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]cyclohexane-1-carboxylic acid);4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid is sourced from PubChem (CID 159151194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).