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

C13H15BrN2O3S — CID 168979952

IUPACethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(Br)sc2c1=O
InChIInChI=1S/C13H15BrN2O3S/c1-4-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyXLUYKHVYBYDDRK-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.91
Rot. Bonds4

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

ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168979952) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168979952
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Nameethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(Br)sc2c1=O
InChIInChI=1S/C13H15BrN2O3S/c1-4-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyXLUYKHVYBYDDRK-UHFFFAOYSA-N
XLogP2.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Bromo-7-ethyl-5-methylthieno[2,3-d]pyridazin-4-one
CID 22054378
2-Bromo-5-methyl-7-propan-2-ylthieno[2,3-d]pyridazin-4-one
CID 69363852
2-Bromo-7-cyclopropyl-5-ethylthieno[2,3-d]pyridazin-4-one
CID 69364044
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-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
CID 168979858
Ethyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979889
Tert-butyl 2-(2-bromo-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979927
Ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979939
Ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
CID 168979979
Ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
CID 168979983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (CID 168979952) is ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(Br)sc2c1=O.
What is the InChIKey of ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is XLUYKHVYBYDDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-4-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
ethyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 359.25 g/mol, XLogP of 2.91, 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-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168979952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).