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

C22H18F3N3O5S — CID 129048173

IUPAC7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nn(C)c(=O)c3c(-c4ccncc4)csc23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3S.C2HF3O2/c1-23-20(24)17-14(12-6-8-21-9-7-12)11-27-19(17)18(22-23)13-4-5-15(25-2)16(10-13)26-3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7)
InChIKeyZLRUZMOEILPARH-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.37
Rot. Bonds4

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

7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048173) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048173
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC Name7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nn(C)c(=O)c3c(-c4ccncc4)csc23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3S.C2HF3O2/c1-23-20(24)17-14(12-6-8-21-9-7-12)11-27-19(17)18(22-23)13-4-5-15(25-2)16(10-13)26-3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7)
InChIKeyZLRUZMOEILPARH-UHFFFAOYSA-N
XLogP4.37
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048173) is 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2nn(C)c(=O)c3c(-c4ccncc4)csc23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZLRUZMOEILPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S.C2HF3O2/c1-23-20(24)17-14(12-6-8-21-9-7-12)11-27-19(17)18(22-23)13-4-5-15(25-2)16(10-13)26-3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7).
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 493.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).