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

C25H18F3N3O7S — CID 44893093

IUPACethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)c2c(NC(=O)c3ccccc3C(=O)OC)scc12
InChIInChI=1S/C25H18F3N3O7S/c1-3-37-24(35)19-17-12-39-21(29-20(32)15-6-4-5-7-16(15)23(34)36-2)18(17)22(33)31(30-19)13-8-10-14(11-9-13)38-25(26,27)28/h4-12H,3H2,1-2H3,(H,29,32)
InChIKeyVUROERZYCSOAQY-UHFFFAOYSA-N
MW561.49 g/mol
LogP4.56
Rot. Bonds7

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

ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44893093) has the molecular formula C25H18F3N3O7S and a molecular weight of 561.49 g/mol. Its IUPAC name is ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44893093
Molecular FormulaC25H18F3N3O7S
Molecular Weight561.49 g/mol
Exact Mass561.08
IUPAC Nameethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)c2c(NC(=O)c3ccccc3C(=O)OC)scc12
InChIInChI=1S/C25H18F3N3O7S/c1-3-37-24(35)19-17-12-39-21(29-20(32)15-6-4-5-7-16(15)23(34)36-2)18(17)22(33)31(30-19)13-8-10-14(11-9-13)38-25(26,27)28/h4-12H,3H2,1-2H3,(H,29,32)
InChIKeyVUROERZYCSOAQY-UHFFFAOYSA-N
XLogP4.56
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030805
ethyl 5-[(3,5-dimethylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893065
ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030803
ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(4-methoxyphenyl)-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3333364
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5214687
ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 3570538
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 44893093) is ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-methoxycarbonylbenzoyl)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)c3ccccc3C(=O)OC)scc12.
What is the InChIKey of ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is VUROERZYCSOAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O7S/c1-3-37-24(35)19-17-12-39-21(29-20(32)15-6-4-5-7-16(15)23(34)36-2)18(17)22(33)31(30-19)13-8-10-14(11-9-13)38-25(26,27)28/h4-12H,3H2,1-2H3,(H,29,32).
What are the key properties of ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44893093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).