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

C13H13BrN2O3S — CID 168979939

IUPACethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c2cc(Br)sc2c1=O
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyWXBVUCZLDVGDCV-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.66
Rot. Bonds4

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

ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168979939) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168979939
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Nameethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c2cc(Br)sc2c1=O
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyWXBVUCZLDVGDCV-UHFFFAOYSA-N
XLogP2.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.66
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-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (CID 168979939) is ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is CCOC(=O)Cn1nc(C2CC2)c2cc(Br)sc2c1=O.
What is the InChIKey of ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is WXBVUCZLDVGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-2-19-10(17)6-16-13(18)12-8(5-9(14)20-12)11(15-16)7-3-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
ethyl 2-(2-bromo-4-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 357.23 g/mol, XLogP of 2.66, 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-cyclopropyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168979939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).