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

C20H20F3N3O4S — CID 129048147

IUPAC7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(OC2CCCCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c1-21-18(22)15-14(12-7-9-19-10-8-12)11-24-16(15)17(20-21)23-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3;(H,6,7)
InChIKeyOXCDPIFYWQOVEG-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.40
Rot. Bonds3

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

7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048147) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048147
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(OC2CCCCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c1-21-18(22)15-14(12-7-9-19-10-8-12)11-24-16(15)17(20-21)23-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3;(H,6,7)
InChIKeyOXCDPIFYWQOVEG-UHFFFAOYSA-N
XLogP4.40
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048147) is 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is Cn1nc(OC2CCCCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is OXCDPIFYWQOVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2HF3O2/c1-21-18(22)15-14(12-7-9-19-10-8-12)11-24-16(15)17(20-21)23-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3;(H,6,7).
What are the key properties of 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyloxy-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).