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

C13H15ClN2O3S — CID 168979983

IUPACethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(Cl)sc2c1=O
InChIInChI=1S/C13H15ClN2O3S/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
InChIKeyOKSYHGHJZHPYOF-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.80
Rot. Bonds4

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

ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168979983) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168979983
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Nameethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(Cl)sc2c1=O
InChIInChI=1S/C13H15ClN2O3S/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
InChIKeyOKSYHGHJZHPYOF-UHFFFAOYSA-N
XLogP2.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (CID 168979983) is ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(Cl)sc2c1=O.
What is the InChIKey of ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is OKSYHGHJZHPYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/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-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 314.79 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168979983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).