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

C23H18F3N3O6S — CID 129048142

IUPACmethyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O4S.C2HF3O2/c1-24-20(25)17-16(14-6-8-22-9-7-14)12-29-18(17)19(23-24)28-11-13-4-3-5-15(10-13)21(26)27-2;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3;(H,6,7)
InChIKeyQEVCBVLYFWZBHA-UHFFFAOYSA-N
MW521.47 g/mol
LogP4.06
Rot. Bonds5

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

methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 129048142) has the molecular formula C23H18F3N3O6S and a molecular weight of 521.47 g/mol. Its IUPAC name is methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID129048142
Molecular FormulaC23H18F3N3O6S
Molecular Weight521.47 g/mol
Exact Mass521.09
IUPAC Namemethyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O4S.C2HF3O2/c1-24-20(25)17-16(14-6-8-22-9-7-14)12-29-18(17)19(23-24)28-11-13-4-3-5-15(10-13)21(26)27-2;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3;(H,6,7)
InChIKeyQEVCBVLYFWZBHA-UHFFFAOYSA-N
XLogP4.06
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid (CID 129048142) is methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is QEVCBVLYFWZBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S.C2HF3O2/c1-24-20(25)17-16(14-6-8-22-9-7-14)12-29-18(17)19(23-24)28-11-13-4-3-5-15(10-13)21(26)27-2;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3;(H,6,7).
What are the key properties of methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 521.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).