ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H20N4O6S — CID 121030891

About ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030891) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 121030891
• Molecular Formula: C22H20N4O6S
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.11
• IUPAC Name: ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)CN3C(=O)CCC3=O)scc12
• InChI: InChI=1S/C22H20N4O6S/c1-3-32-22(31)19-14-11-33-20(23-15(27)10-25-16(28)8-9-17(25)29)18(14)21(30)26(24-19)13-6-4-12(2)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,23,27)
• InChIKey: MBDPDRKGNMVSJW-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030891) is ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)CN3C(=O)CCC3=O)scc12.

What is the InChIKey of ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is MBDPDRKGNMVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-3-32-22(31)19-14-11-33-20(23-15(27)10-25-16(28)8-9-17(25)29)18(14)21(30)26(24-19)13-6-4-12(2)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,23,27).

What are the key properties of ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).