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

C29H34N4O8S2 — CID 146271245

IUPAC2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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(S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N4O8S2/c1-17-22-23(34)25(29(2,3)28(35)36)31-33(27(22)42-24(17)26-30-12-15-40-26)16-21(19-8-6-7-9-20(19)39-4)41-18-10-13-32(14-11-18)43(5,37)38/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,35,36)
InChIKeyGJFVCZPRHGALCU-UHFFFAOYSA-N
MW630.75 g/mol
LogP3.97
Rot. Bonds10

About 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (PubChem CID 146271245) has the molecular formula C29H34N4O8S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
PubChem CID146271245
Molecular FormulaC29H34N4O8S2
Molecular Weight630.75 g/mol
Exact Mass630.18
IUPAC Name2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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(S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N4O8S2/c1-17-22-23(34)25(29(2,3)28(35)36)31-33(27(22)42-24(17)26-30-12-15-40-26)16-21(19-8-6-7-9-20(19)39-4)41-18-10-13-32(14-11-18)43(5,37)38/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,35,36)
InChIKeyGJFVCZPRHGALCU-UHFFFAOYSA-N
XLogP3.97
TPSA154.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid (CID 146271245) is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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 GJFVCZPRHGALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8S2/c1-17-22-23(34)25(29(2,3)28(35)36)31-33(27(22)42-24(17)26-30-12-15-40-26)16-21(19-8-6-7-9-20(19)39-4)41-18-10-13-32(14-11-18)43(5,37)38/h6-9,12,15,18,21H,10-11,13-14,16H2,1-5H3,(H,35,36).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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 630.75 g/mol, XLogP of 3.97, 10 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-methylsulfonylpiperidin-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 146271245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).