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

C22H15F3N4O4S — CID 129048153

IUPAC3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(OCc2cccc(C#N)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14N4O2S.C2HF3O2/c1-24-20(25)17-16(15-5-7-22-8-6-15)12-27-18(17)19(23-24)26-11-14-4-2-3-13(9-14)10-21;3-2(4,5)1(6)7/h2-9,12H,11H2,1H3;(H,6,7)
InChIKeyGAILTSOQNIAGCN-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.14
Rot. Bonds4

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

3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 129048153) has the molecular formula C22H15F3N4O4S and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID129048153
Molecular FormulaC22H15F3N4O4S
Molecular Weight488.45 g/mol
Exact Mass488.08
IUPAC Name3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(OCc2cccc(C#N)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14N4O2S.C2HF3O2/c1-24-20(25)17-16(15-5-7-22-8-6-15)12-27-18(17)19(23-24)26-11-14-4-2-3-13(9-14)10-21;3-2(4,5)1(6)7/h2-9,12H,11H2,1H3;(H,6,7)
InChIKeyGAILTSOQNIAGCN-UHFFFAOYSA-N
XLogP4.14
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4,4-Difluorocyclohexyl)methoxy]-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 78427132
7-[[3-(Difluoromethoxy)phenyl]methoxy]-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 78427267
7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 90416068
5-Methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 90417135
7-(2-Methoxyphenoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048112
4-(5-Methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 129048119
3-(5-Methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 129048122
5-Methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048125
Methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid
CID 129048142
7-Cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048147
7-(2,3-dihydro-1H-inden-2-yloxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048165
3-[(5-Methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzamide;2,2,2-trifluoroacetic acid
CID 129048182

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]benzonitrile;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]benzonitrile;2,2,2-trifluoroacetic acid (CID 129048153) is 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;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]benzonitrile;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]benzonitrile;2,2,2-trifluoroacetic acid is Cn1nc(OCc2cccc(C#N)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]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is GAILTSOQNIAGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S.C2HF3O2/c1-24-20(25)17-16(15-5-7-22-8-6-15)12-27-18(17)19(23-24)26-11-14-4-2-3-13(9-14)10-21;3-2(4,5)1(6)7/h2-9,12H,11H2,1H3;(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]benzonitrile;2,2,2-trifluoroacetic acid?
3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 488.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 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]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).