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

C13H15BrN2O3S — CID 168979927

IUPACtert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(Br)cc12
InChIInChI=1S/C13H15BrN2O3S/c1-7-8-5-9(14)20-11(8)12(18)16(15-7)6-10(17)19-13(2,3)4/h5H,6H2,1-4H3
InChIKeyWGHDMYZTLHFGHG-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.87
Rot. Bonds2

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

tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168979927) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168979927
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Nametert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(Br)cc12
InChIInChI=1S/C13H15BrN2O3S/c1-7-8-5-9(14)20-11(8)12(18)16(15-7)6-10(17)19-13(2,3)4/h5H,6H2,1-4H3
InChIKeyWGHDMYZTLHFGHG-UHFFFAOYSA-N
XLogP2.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
CID 129219856
Ethyl 2-(4-ethyl-2-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979811
Tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate
CID 168979833
Ethyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979889
Ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979939
Ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
CID 168979952
Ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979979
Tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate
CID 168980042
Ethyl 2-(2-bromo-4-ethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168980061
Tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168980128
2-(2-Bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)butanoic acid
CID 169791141
Tert-butyl 4-(2-bromo-7-oxothieno[2,3-d]pyridazin-6-yl)piperidine-1-carboxylate
CID 172496532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (CID 168979927) is tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is Cc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(Br)cc12.
What is the InChIKey of tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is WGHDMYZTLHFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-7-8-5-9(14)20-11(8)12(18)16(15-7)6-10(17)19-13(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 359.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168979927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).