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

C24H19ClN4O6S — CID 16819424

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

ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819424) has the molecular formula C24H19ClN4O6S and a molecular weight of 526.96 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 16819424
• Molecular Formula: C24H19ClN4O6S
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.07
• IUPAC Name: ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])scc12
• InChI: InChI=1S/C24H19ClN4O6S/c1-4-35-24(32)20-17-11-36-22(26-21(30)16-10-14(25)6-8-18(16)29(33)34)19(17)23(31)28(27-20)15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,26,30)
• InChIKey: SLRLBIJPXPJZDQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	5.05
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-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819424) is ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)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-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is SLRLBIJPXPJZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6S/c1-4-35-24(32)20-17-11-36-22(26-21(30)16-10-14(25)6-8-18(16)29(33)34)19(17)23(31)28(27-20)15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,26,30).

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

ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 526.96 g/mol, XLogP of 5.05, 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-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).