ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

C23H15F3IN3O5S — CID 121030805

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

ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030805) has the molecular formula C23H15F3IN3O5S and a molecular weight of 629.35 g/mol. Its IUPAC name is ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 121030805
• Molecular Formula: C23H15F3IN3O5S
• Molecular Weight: 629.35 g/mol
• Exact Mass: 628.97
• IUPAC Name: ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)c2c(NC(=O)c3ccccc3I)scc12
• InChI: InChI=1S/C23H15F3IN3O5S/c1-2-34-22(33)18-15-11-36-20(28-19(31)14-5-3-4-6-16(14)27)17(15)21(32)30(29-18)12-7-9-13(10-8-12)35-23(24,25)26/h3-11H,2H2,1H3,(H,28,31)
• InChIKey: GLRKLLKGZMKRQT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.35
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 121030805) is ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)c2c(NC(=O)c3ccccc3I)scc12.

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

The InChIKey is GLRKLLKGZMKRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3IN3O5S/c1-2-34-22(33)18-15-11-36-20(28-19(31)14-5-3-4-6-16(14)27)17(15)21(32)30(29-18)12-7-9-13(10-8-12)35-23(24,25)26/h3-11H,2H2,1H3,(H,28,31).

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

ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 629.35 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).