2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

C33H40N4O8S — CID 146271247

IUPAC2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H40N4O8S/c1-19-24-25(38)27(33(5,6)30(39)40)35-37(29(24)46-26(19)28-34-14-17-43-28)18-23(21-10-8-9-11-22(21)42-7)44-20-12-15-36(16-13-20)31(41)45-32(2,3)4/h8-11,14,17,20,23H,12-13,15-16,18H2,1-7H3,(H,39,40)
InChIKeyODIKAANCWXRCQA-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.95
Rot. Bonds9

About 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 146271247) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
PubChem CID146271247
Molecular FormulaC33H40N4O8S
Molecular Weight652.77 g/mol
Exact Mass652.26
IUPAC Name2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H40N4O8S/c1-19-24-25(38)27(33(5,6)30(39)40)35-37(29(24)46-26(19)28-34-14-17-43-28)18-23(21-10-8-9-11-22(21)42-7)44-20-12-15-36(16-13-20)31(41)45-32(2,3)4/h8-11,14,17,20,23H,12-13,15-16,18H2,1-7H3,(H,39,40)
InChIKeyODIKAANCWXRCQA-UHFFFAOYSA-N
XLogP5.95
TPSA146.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 146271247) is 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-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(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?
The InChIKey is ODIKAANCWXRCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-19-24-25(38)27(33(5,6)30(39)40)35-37(29(24)46-26(19)28-34-14-17-43-28)18-23(21-10-8-9-11-22(21)42-7)44-20-12-15-36(16-13-20)31(41)45-32(2,3)4/h8-11,14,17,20,23H,12-13,15-16,18H2,1-7H3,(H,39,40).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid has a molecular weight of 652.77 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146271247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).