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

C23H15BrF3N3O5S — CID 121030803

IUPACethyl 5-[(3-bromobenzoyl)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)c3cccc(Br)c3)scc12
InChIInChI=1S/C23H15BrF3N3O5S/c1-2-34-22(33)18-16-11-36-20(28-19(31)12-4-3-5-13(24)10-12)17(16)21(32)30(29-18)14-6-8-15(9-7-14)35-23(25,26)27/h3-11H,2H2,1H3,(H,28,31)
InChIKeyOWQCHCZDMVBINF-UHFFFAOYSA-N
MW582.35 g/mol
LogP5.54
Rot. Bonds6

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

ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030803) has the molecular formula C23H15BrF3N3O5S and a molecular weight of 582.35 g/mol. Its IUPAC name is ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030803
Molecular FormulaC23H15BrF3N3O5S
Molecular Weight582.35 g/mol
Exact Mass580.99
IUPAC Nameethyl 5-[(3-bromobenzoyl)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)c3cccc(Br)c3)scc12
InChIInChI=1S/C23H15BrF3N3O5S/c1-2-34-22(33)18-16-11-36-20(28-19(31)12-4-3-5-13(24)10-12)17(16)21(32)30(29-18)14-6-8-15(9-7-14)35-23(25,26)27/h3-11H,2H2,1H3,(H,28,31)
InChIKeyOWQCHCZDMVBINF-UHFFFAOYSA-N
XLogP5.54
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-[(3,5-dimethylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893065
ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893093
ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030805
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892997
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 121030803) is ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromobenzoyl)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)c3cccc(Br)c3)scc12.
What is the InChIKey of ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is OWQCHCZDMVBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N3O5S/c1-2-34-22(33)18-16-11-36-20(28-19(31)12-4-3-5-13(24)10-12)17(16)21(32)30(29-18)14-6-8-15(9-7-14)35-23(25,26)27/h3-11H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 582.35 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).