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

C21H16F3N3O4S — CID 90415635

IUPAC3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3O2S.C2HF3O2/c1-22-19(23)16-15(12-3-5-14(24-2)6-4-12)11-25-18(16)17(21-22)13-7-9-20-10-8-13;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyTUFGILPGZPZKIP-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.37
Rot. Bonds3

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

3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 90415635) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID90415635
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC Name3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3O2S.C2HF3O2/c1-22-19(23)16-15(12-3-5-14(24-2)6-4-12)11-25-18(16)17(21-22)13-7-9-20-10-8-13;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyTUFGILPGZPZKIP-UHFFFAOYSA-N
XLogP4.37
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 90415635) is 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is TUFGILPGZPZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S.C2HF3O2/c1-22-19(23)16-15(12-3-5-14(24-2)6-4-12)11-25-18(16)17(21-22)13-7-9-20-10-8-13;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7).
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90415635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).