ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

C24H18F3N3O4S — CID 16818689

IUPACethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12
InChIInChI=1S/C24H18F3N3O4S/c1-3-34-23(33)19-17-12-35-21(28-20(31)14-7-9-15(10-8-14)24(25,26)27)18(17)22(32)30(29-19)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyPSODTABDLUDWHW-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818689) has the molecular formula C24H18F3N3O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818689
Molecular FormulaC24H18F3N3O4S
Molecular Weight501.49 g/mol
Exact Mass501.10
IUPAC Nameethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12
InChIInChI=1S/C24H18F3N3O4S/c1-3-34-23(33)19-17-12-35-21(28-20(31)14-7-9-15(10-8-14)24(25,26)27)18(17)22(32)30(29-19)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyPSODTABDLUDWHW-UHFFFAOYSA-N
XLogP5.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819429
ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892972
ethyl 3-(3-methylphenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818733
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892953
ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121031071
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096
ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 4275301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16818689) is ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12.
What is the InChIKey of ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PSODTABDLUDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4S/c1-3-34-23(33)19-17-12-35-21(28-20(31)14-7-9-15(10-8-14)24(25,26)27)18(17)22(32)30(29-19)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,28,31).
What are the key properties of ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 501.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).