3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid

C11H9BrN2O4S — CID 175395246

IUPAC3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid
SMILESCC(=O)OCc1nnc2sc(C(=O)O)c(Br)c2c1C
InChIInChI=1S/C11H9BrN2O4S/c1-4-6(3-18-5(2)15)13-14-10-7(4)8(12)9(19-10)11(16)17/h3H2,1-2H3,(H,16,17)
InChIKeyWNZKWSNYBPCBNO-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.52
Rot. Bonds3

About 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid

3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid (PubChem CID 175395246) has the molecular formula C11H9BrN2O4S and a molecular weight of 345.17 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid
PubChem CID175395246
Molecular FormulaC11H9BrN2O4S
Molecular Weight345.17 g/mol
Exact Mass343.95
IUPAC Name3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid
SMILESCC(=O)OCc1nnc2sc(C(=O)O)c(Br)c2c1C
InChIInChI=1S/C11H9BrN2O4S/c1-4-6(3-18-5(2)15)13-14-10-7(4)8(12)9(19-10)11(16)17/h3H2,1-2H3,(H,16,17)
InChIKeyWNZKWSNYBPCBNO-UHFFFAOYSA-N
XLogP2.52
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid (CID 175395246) is 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid is CC(=O)OCc1nnc2sc(C(=O)O)c(Br)c2c1C.
What is the InChIKey of 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid?
The InChIKey is WNZKWSNYBPCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S/c1-4-6(3-18-5(2)15)13-14-10-7(4)8(12)9(19-10)11(16)17/h3H2,1-2H3,(H,16,17).
What are the key properties of 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid?
3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid is sourced from PubChem (CID 175395246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).