ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate

C10H9BrN2O3S — CID 129219856

IUPACethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
SMILESCCOC(=O)Cn1ncc2scc(Br)c2c1=O
InChIInChI=1S/C10H9BrN2O3S/c1-2-16-8(14)4-13-10(15)9-6(11)5-17-7(9)3-12-13/h3,5H,2,4H2,1H3
InChIKeyIXVGRLGVOTXHLY-UHFFFAOYSA-N
MW317.16 g/mol
LogP1.78
Rot. Bonds3

About ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate

ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate (PubChem CID 129219856) has the molecular formula C10H9BrN2O3S and a molecular weight of 317.16 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
PubChem CID129219856
Molecular FormulaC10H9BrN2O3S
Molecular Weight317.16 g/mol
Exact Mass315.95
IUPAC Nameethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
SMILESCCOC(=O)Cn1ncc2scc(Br)c2c1=O
InChIInChI=1S/C10H9BrN2O3S/c1-2-16-8(14)4-13-10(15)9-6(11)5-17-7(9)3-12-13/h3,5H,2,4H2,1H3
InChIKeyIXVGRLGVOTXHLY-UHFFFAOYSA-N
XLogP1.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate (CID 129219856) is ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate is CCOC(=O)Cn1ncc2scc(Br)c2c1=O.
What is the InChIKey of ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate?
The InChIKey is IXVGRLGVOTXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3S/c1-2-16-8(14)4-13-10(15)9-6(11)5-17-7(9)3-12-13/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate?
ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate has a molecular weight of 317.16 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate is sourced from PubChem (CID 129219856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).