methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate

C11H14BrN3O3S — CID 103063484

IUPACmethyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCSC2)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O3S/c1-18-9(16)5-15-11(17)10(12)8(4-13-15)14-7-2-3-19-6-7/h4,7,14H,2-3,5-6H2,1H3
InChIKeyATYAESIPUZUNMF-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate

methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate (PubChem CID 103063484) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
PubChem CID103063484
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Namemethyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCSC2)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O3S/c1-18-9(16)5-15-11(17)10(12)8(4-13-15)14-7-2-3-19-6-7/h4,7,14H,2-3,5-6H2,1H3
InChIKeyATYAESIPUZUNMF-UHFFFAOYSA-N
XLogP1.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one
CID 114443000
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate (CID 103063484) is methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCSC2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate?
The InChIKey is ATYAESIPUZUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c1-18-9(16)5-15-11(17)10(12)8(4-13-15)14-7-2-3-19-6-7/h4,7,14H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate?
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate has a molecular weight of 348.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate is sourced from PubChem (CID 103063484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).