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

C21H13F3N4O3S — CID 129048122

IUPAC3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccncc2)c2scc(-c3cccc(C#N)c3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H12N4OS.C2HF3O2/c1-23-19(24)16-15(14-4-2-3-12(9-14)10-20)11-25-18(16)17(22-23)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h2-9,11H,1H3;(H,6,7)
InChIKeyFBLYKLDNOCXDRH-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.23
Rot. Bonds2

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

3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 129048122) has the molecular formula C21H13F3N4O3S and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID129048122
Molecular FormulaC21H13F3N4O3S
Molecular Weight458.42 g/mol
Exact Mass458.07
IUPAC Name3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccncc2)c2scc(-c3cccc(C#N)c3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H12N4OS.C2HF3O2/c1-23-19(24)16-15(14-4-2-3-12(9-14)10-20)11-25-18(16)17(22-23)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h2-9,11H,1H3;(H,6,7)
InChIKeyFBLYKLDNOCXDRH-UHFFFAOYSA-N
XLogP4.23
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid (CID 129048122) is 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccncc2)c2scc(-c3cccc(C#N)c3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FBLYKLDNOCXDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS.C2HF3O2/c1-23-19(24)16-15(14-4-2-3-12(9-14)10-20)11-25-18(16)17(22-23)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h2-9,11H,1H3;(H,6,7).
What are the key properties of 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid?
3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 458.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).