methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate

C13H17N3O2S — CID 133373419

IUPACmethyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate
SMILESCCc1nnc(SC(C)C(=O)OC)c(C#N)c1CC
InChIInChI=1S/C13H17N3O2S/c1-5-9-10(7-14)12(16-15-11(9)6-2)19-8(3)13(17)18-4/h8H,5-6H2,1-4H3
InChIKeyRHDHSRHTPOGVAP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate

methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate (PubChem CID 133373419) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate
PubChem CID133373419
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate
SMILESCCc1nnc(SC(C)C(=O)OC)c(C#N)c1CC
InChIInChI=1S/C13H17N3O2S/c1-5-9-10(7-14)12(16-15-11(9)6-2)19-8(3)13(17)18-4/h8H,5-6H2,1-4H3
InChIKeyRHDHSRHTPOGVAP-UHFFFAOYSA-N
XLogP2.13
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate (CID 133373419) is methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate is CCc1nnc(SC(C)C(=O)OC)c(C#N)c1CC.
What is the InChIKey of methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate?
The InChIKey is RHDHSRHTPOGVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-5-9-10(7-14)12(16-15-11(9)6-2)19-8(3)13(17)18-4/h8H,5-6H2,1-4H3.
What are the key properties of methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate?
methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate has a molecular weight of 279.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate is sourced from PubChem (CID 133373419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).