ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate

C12H13BrN2O3S — CID 168980061

IUPACethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)c2cc(Br)sc2c1=O
InChIInChI=1S/C12H13BrN2O3S/c1-3-8-7-5-9(13)19-11(7)12(17)15(14-8)6-10(16)18-4-2/h5H,3-4,6H2,1-2H3
InChIKeyWSOFHAONZQBFMI-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate

ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168980061) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168980061
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Nameethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)c2cc(Br)sc2c1=O
InChIInChI=1S/C12H13BrN2O3S/c1-3-8-7-5-9(13)19-11(7)12(17)15(14-8)6-10(16)18-4-2/h5H,3-4,6H2,1-2H3
InChIKeyWSOFHAONZQBFMI-UHFFFAOYSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (CID 168980061) is ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is CCOC(=O)Cn1nc(CC)c2cc(Br)sc2c1=O.
What is the InChIKey of ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is WSOFHAONZQBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-3-8-7-5-9(13)19-11(7)12(17)15(14-8)6-10(16)18-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 345.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168980061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).