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

C30H34N4O7S — CID 146271244

IUPAC2-[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
SMILESCOc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34N4O7S/c1-17-23-24(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/h6-9,12,15,19,22H,10-11,13-14,16H2,1-5H3,(H,37,38)
InChIKeyBZUNYQIIUHILSR-UHFFFAOYSA-N
MW594.69 g/mol
LogP4.56
Rot. Bonds9

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

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 (PubChem CID 146271244) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 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.

Molecular Properties

Compound Name2-[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
PubChem CID146271244
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name2-[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
SMILESCOc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34N4O7S/c1-17-23-24(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/h6-9,12,15,19,22H,10-11,13-14,16H2,1-5H3,(H,37,38)
InChIKeyBZUNYQIIUHILSR-UHFFFAOYSA-N
XLogP4.56
TPSA136.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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?
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 (CID 146271244) 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.
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?
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 is COc1ccccc1C(Cn1nc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN(C(C)=O)CC1.
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?
The InChIKey is BZUNYQIIUHILSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-17-23-24(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/h6-9,12,15,19,22H,10-11,13-14,16H2,1-5H3,(H,37,38).
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?
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 has a molecular weight of 594.69 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 146271244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).