3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid

C22H17F3N4O5S — CID 129048182

IUPAC3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1nc(OCc2cccc(C(N)=O)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4O3S.C2HF3O2/c1-24-20(26)16-15(13-5-7-22-8-6-13)11-28-17(16)19(23-24)27-10-12-3-2-4-14(9-12)18(21)25;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H2,21,25);(H,6,7)
InChIKeyPHCMEIQOQPHNPC-UHFFFAOYSA-N
MW506.46 g/mol
LogP3.37
Rot. Bonds5

About 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid

3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 129048182) has the molecular formula C22H17F3N4O5S and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID129048182
Molecular FormulaC22H17F3N4O5S
Molecular Weight506.46 g/mol
Exact Mass506.09
IUPAC Name3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1nc(OCc2cccc(C(N)=O)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4O3S.C2HF3O2/c1-24-20(26)16-15(13-5-7-22-8-6-13)11-28-17(16)19(23-24)27-10-12-3-2-4-14(9-12)18(21)25;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H2,21,25);(H,6,7)
InChIKeyPHCMEIQOQPHNPC-UHFFFAOYSA-N
XLogP3.37
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid 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 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid (CID 129048182) is 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid is Cn1nc(OCc2cccc(C(N)=O)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHCMEIQOQPHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S.C2HF3O2/c1-24-20(26)16-15(13-5-7-22-8-6-13)11-28-17(16)19(23-24)27-10-12-3-2-4-14(9-12)18(21)25;3-2(4,5)1(6)7/h2-9,11H,10H2,1H3,(H2,21,25);(H,6,7).
What are the key properties of 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid?
3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).