2-[1-[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

C30H34N4O8S — CID 146271248

IUPAC2-[1-[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
SMILESCOC(=O)N1CCC(OC(Cn2nc(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2OC)CC1
InChIInChI=1S/C30H34N4O8S/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/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,36,37)
InChIKeyCVPBTXJWBBBZAV-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.78
Rot. Bonds9

About 2-[1-[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-[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 146271248) has the molecular formula C30H34N4O8S and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[1-[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 Name2-[1-[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 CID146271248
Molecular FormulaC30H34N4O8S
Molecular Weight610.69 g/mol
Exact Mass610.21
IUPAC Name2-[1-[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
SMILESCOC(=O)N1CCC(OC(Cn2nc(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2OC)CC1
InChIInChI=1S/C30H34N4O8S/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/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,36,37)
InChIKeyCVPBTXJWBBBZAV-UHFFFAOYSA-N
XLogP4.78
TPSA146.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[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-[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 146271248) is 2-[1-[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-[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-[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(OC(Cn2nc(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2OC)CC1.
What is the InChIKey of 2-[1-[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 CVPBTXJWBBBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O8S/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/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,36,37).
What are the key properties of 2-[1-[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-[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 610.69 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[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 146271248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).