[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C21H18F3N3O4S — CID 29245705

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)N(C)Cc2cccs2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c1-13-9-17(28)19(25-27(13)15-6-3-5-14(10-15)21(22,23)24)20(30)31-12-18(29)26(2)11-16-7-4-8-32-16/h3-10H,11-12H2,1-2H3
InChIKeyZSUJKOXIRPMARF-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.44
Rot. Bonds6

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 29245705) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID29245705
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)N(C)Cc2cccs2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c1-13-9-17(28)19(25-27(13)15-6-3-5-14(10-15)21(22,23)24)20(30)31-12-18(29)26(2)11-16-7-4-8-32-16/h3-10H,11-12H2,1-2H3
InChIKeyZSUJKOXIRPMARF-UHFFFAOYSA-N
XLogP3.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 29245705) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)N(C)Cc2cccs2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is ZSUJKOXIRPMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-13-9-17(28)19(25-27(13)15-6-3-5-14(10-15)21(22,23)24)20(30)31-12-18(29)26(2)11-16-7-4-8-32-16/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 465.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 29245705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).