7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

C21H16F3N3O5S — CID 129048112

IUPAC7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1Oc1nn(C)c(=O)c2c(-c3ccncc3)csc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3O3S.C2HF3O2/c1-22-19(23)16-13(12-7-9-20-10-8-12)11-26-17(16)18(21-22)25-15-6-4-3-5-14(15)24-2;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyKHGWMYDBFOTAOZ-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.49
Rot. Bonds4

About 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048112) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048112
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1Oc1nn(C)c(=O)c2c(-c3ccncc3)csc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3O3S.C2HF3O2/c1-22-19(23)16-13(12-7-9-20-10-8-12)11-26-17(16)18(21-22)25-15-6-4-3-5-14(15)24-2;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyKHGWMYDBFOTAOZ-UHFFFAOYSA-N
XLogP4.49
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048112) is 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is COc1ccccc1Oc1nn(C)c(=O)c2c(-c3ccncc3)csc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KHGWMYDBFOTAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S.C2HF3O2/c1-22-19(23)16-13(12-7-9-20-10-8-12)11-26-17(16)18(21-22)25-15-6-4-3-5-14(15)24-2;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7).
What are the key properties of 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).