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

C11H16ClN3O3S — CID 114442161

IUPACmethyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)CSC)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O3S/c1-7(6-19-3)14-8-4-13-15(5-9(16)18-2)11(17)10(8)12/h4,7,14H,5-6H2,1-3H3
InChIKeyRRDGSTUIJMQUHL-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.23
Rot. Bonds6

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

methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 114442161) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID114442161
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Namemethyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)CSC)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O3S/c1-7(6-19-3)14-8-4-13-15(5-9(16)18-2)11(17)10(8)12/h4,7,14H,5-6H2,1-3H3
InChIKeyRRDGSTUIJMQUHL-UHFFFAOYSA-N
XLogP1.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
4-chloro-2-(2-hydroxyethyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
CID 114442164
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-propylpyridazin-3-one
CID 114442160
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-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
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
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-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate (CID 114442161) is methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(C)CSC)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is RRDGSTUIJMQUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-7(6-19-3)14-8-4-13-15(5-9(16)18-2)11(17)10(8)12/h4,7,14H,5-6H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 305.79 g/mol, XLogP of 1.23, 6 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-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114442161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).