ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

C24H17F3N4O6S — CID 3570538

About ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3570538) has the molecular formula C24H17F3N4O6S and a molecular weight of 546.48 g/mol. Its IUPAC name is ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 3570538
• Molecular Formula: C24H17F3N4O6S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.08
• IUPAC Name: ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cccc([N+](=O)[O-])c3C)scc12
• InChI: InChI=1S/C24H17F3N4O6S/c1-3-37-23(34)19-16-11-38-21(28-20(32)15-5-4-6-17(12(15)2)31(35)36)18(16)22(33)30(29-19)14-9-7-13(8-10-14)24(25,26)27/h4-11H,3H2,1-2H3,(H,28,32)
• InChIKey: LKTOQBLZBPWLJX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	5.11
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-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 3570538) is ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

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

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

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

The InChIKey is LKTOQBLZBPWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O6S/c1-3-37-23(34)19-16-11-38-21(28-20(32)15-5-4-6-17(12(15)2)31(35)36)18(16)22(33)30(29-19)14-9-7-13(8-10-14)24(25,26)27/h4-11H,3H2,1-2H3,(H,28,32).

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

ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 546.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3570538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).