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

C23H17ClN4O6S — CID 4606086

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

ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4606086) has the molecular formula C23H17ClN4O6S and a molecular weight of 512.93 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 4606086
• Molecular Formula: C23H17ClN4O6S
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.06
• IUPAC Name: ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])scc12
• InChI: InChI=1S/C23H17ClN4O6S/c1-3-34-23(31)19-16-11-35-21(25-20(29)15-10-13(24)6-9-17(15)28(32)33)18(16)22(30)27(26-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,25,29)
• InChIKey: GHPSQJWDMXWIHU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4606086) is ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])scc12.

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

The InChIKey is GHPSQJWDMXWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O6S/c1-3-34-23(31)19-16-11-35-21(25-20(29)15-10-13(24)6-9-17(15)28(32)33)18(16)22(30)27(26-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,25,29).

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

ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 512.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4606086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).