ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H20N4O7S — CID 3333364

About ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3333364) has the molecular formula C24H20N4O7S and a molecular weight of 508.51 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 3333364
• Molecular Formula: C24H20N4O7S
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.11
• IUPAC Name: ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc([N+](=O)[O-])c3C)scc12
• InChI: InChI=1S/C24H20N4O7S/c1-4-35-24(31)20-17-12-36-22(25-21(29)16-6-5-7-18(13(16)2)28(32)33)19(17)23(30)27(26-20)14-8-10-15(34-3)11-9-14/h5-12H,4H2,1-3H3,(H,25,29)
• InChIKey: BFFDXNVDKLBPBD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 142.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3333364) is ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc([N+](=O)[O-])c3C)scc12.

What is the InChIKey of ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is BFFDXNVDKLBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7S/c1-4-35-24(31)20-17-12-36-22(25-21(29)16-6-5-7-18(13(16)2)28(32)33)19(17)23(30)27(26-20)14-8-10-15(34-3)11-9-14/h5-12H,4H2,1-3H3,(H,25,29).

What are the key properties of ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 508.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3333364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).