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

C28H23F3N4O6S — CID 121030838

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

ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030838) has the molecular formula C28H23F3N4O6S and a molecular weight of 600.58 g/mol. Its IUPAC name is ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 121030838
• Molecular Formula: C28H23F3N4O6S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.13
• IUPAC Name: ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]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)C3CC(=O)N(c4ccccc4C)C3)scc12
• InChI: InChI=1S/C28H23F3N4O6S/c1-3-40-27(39)23-19-14-42-25(32-24(37)16-12-21(36)34(13-16)20-7-5-4-6-15(20)2)22(19)26(38)35(33-23)17-8-10-18(11-9-17)41-28(29,30)31/h4-11,14,16H,3,12-13H2,1-2H3,(H,32,37)
• InChIKey: AHTBQBBICVLSPZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 121030838) is ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]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)C3CC(=O)N(c4ccccc4C)C3)scc12.

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

The InChIKey is AHTBQBBICVLSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O6S/c1-3-40-27(39)23-19-14-42-25(32-24(37)16-12-21(36)34(13-16)20-7-5-4-6-15(20)2)22(19)26(38)35(33-23)17-8-10-18(11-9-17)41-28(29,30)31/h4-11,14,16H,3,12-13H2,1-2H3,(H,32,37).

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

ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 600.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).