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

C25H20F3N3O4S — CID 16819429

IUPACethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12
InChIInChI=1S/C25H20F3N3O4S/c1-4-35-24(34)20-18-12-36-22(29-21(32)15-6-8-16(9-7-15)25(26,27)28)19(18)23(33)31(30-20)17-10-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3,(H,29,32)
InChIKeyNMXIMMVCBYPDOG-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.51
Rot. Bonds5

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

ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819429) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819429
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12
InChIInChI=1S/C25H20F3N3O4S/c1-4-35-24(34)20-18-12-36-22(29-21(32)15-6-8-16(9-7-15)25(26,27)28)19(18)23(33)31(30-20)17-10-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3,(H,29,32)
InChIKeyNMXIMMVCBYPDOG-UHFFFAOYSA-N
XLogP5.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(3,4-dimethylphenyl)-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-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818689
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031
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-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892972
ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 4275301
ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819368
ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121031069
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819415
ethyl 5-[(3,5-dimethylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893065
ethyl 5-(4-chlorobutanoylamino)-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819383

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16819429) is ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3ccc(C(F)(F)F)cc3)scc12.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NMXIMMVCBYPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c1-4-35-24(34)20-18-12-36-22(29-21(32)15-6-8-16(9-7-15)25(26,27)28)19(18)23(33)31(30-20)17-10-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3,(H,29,32).
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 515.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).