methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate

C12H18ClN3O3S — CID 114442957

IUPACmethyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
SMILESCCSCC(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-4-20-7-8(2)15-9-5-14-16(6-10(17)19-3)12(18)11(9)13/h5,8,15H,4,6-7H2,1-3H3
InChIKeyJBZMPLRFOHMTMN-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.62
Rot. Bonds7

About methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 114442957) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID114442957
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Namemethyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
SMILESCCSCC(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-4-20-7-8(2)15-9-5-14-16(6-10(17)19-3)12(18)11(9)13/h5,8,15H,4,6-7H2,1-3H3
InChIKeyJBZMPLRFOHMTMN-UHFFFAOYSA-N
XLogP1.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114445256
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115744738
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-propylpyridazin-3-one
CID 114442160
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
4-chloro-2-(2-hydroxyethyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
CID 114442164
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate (CID 114442957) is methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate is CCSCC(C)Nc1cnn(CC(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is JBZMPLRFOHMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-4-20-7-8(2)15-9-5-14-16(6-10(17)19-3)12(18)11(9)13/h5,8,15H,4,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 319.81 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114442957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).