7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C25H20F6N4O6S — CID 90416068

About 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90416068) has the molecular formula C25H20F6N4O6S and a molecular weight of 618.51 g/mol. Its IUPAC name is 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 90416068
• Molecular Formula: C25H20F6N4O6S
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.10
• IUPAC Name: 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nc(OCc2ccc3c(c2)CNC3)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H18N4O2S.2C2HF3O2/c1-25-21(26)18-17(14-4-6-22-7-5-14)12-28-19(18)20(24-25)27-11-13-2-3-15-9-23-10-16(15)8-13;2*3-2(4,5)1(6)7/h2-8,12,23H,9-11H2,1H3;2*(H,6,7)
• InChIKey: VYMSXLMWOSDNFS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 143.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 90416068) is 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is Cn1nc(OCc2ccc3c(c2)CNC3)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VYMSXLMWOSDNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S.2C2HF3O2/c1-25-21(26)18-17(14-4-6-22-7-5-14)12-28-19(18)20(24-25)27-11-13-2-3-15-9-23-10-16(15)8-13;2*3-2(4,5)1(6)7/h2-8,12,23H,9-11H2,1H3;2*(H,6,7).

What are the key properties of 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90416068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).