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

C23H18F3N3O4S — CID 129048165

IUPAC7-(2,3-dihydro-1H-inden-2-yloxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(OC2Cc3ccccc3C2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O2S.C2HF3O2/c1-24-21(25)18-17(13-6-8-22-9-7-13)12-27-19(18)20(23-24)26-16-10-14-4-2-3-5-15(14)11-16;3-2(4,5)1(6)7/h2-9,12,16H,10-11H2,1H3;(H,6,7)
InChIKeyNTOHMDBGCFQOKE-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.24
Rot. Bonds3

About 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

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 (PubChem CID 129048165) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(2,3-dihydro-1H-inden-2-yloxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048165
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name7-(2,3-dihydro-1H-inden-2-yloxy)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(OC2Cc3ccccc3C2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O2S.C2HF3O2/c1-24-21(25)18-17(13-6-8-22-9-7-13)12-27-19(18)20(23-24)26-16-10-14-4-2-3-5-15(14)11-16;3-2(4,5)1(6)7/h2-9,12,16H,10-11H2,1H3;(H,6,7)
InChIKeyNTOHMDBGCFQOKE-UHFFFAOYSA-N
XLogP4.24
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(OC2Cc3ccccc3C2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NTOHMDBGCFQOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S.C2HF3O2/c1-24-21(25)18-17(13-6-8-22-9-7-13)12-27-19(18)20(23-24)26-16-10-14-4-2-3-5-15(14)11-16;3-2(4,5)1(6)7/h2-9,12,16H,10-11H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 489.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129048165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).