methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate

C12H13N3O4S — CID 168705111

IUPACmethyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)nn1
InChIInChI=1S/C12H13N3O4S/c1-7(16)20-8-5-11(17)15(6-8)10-4-3-9(13-14-10)12(18)19-2/h3-4,8H,5-6H2,1-2H3
InChIKeyMLKQGYJKUQUQSZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.65
Rot. Bonds3

About methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate

methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate (PubChem CID 168705111) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
PubChem CID168705111
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)nn1
InChIInChI=1S/C12H13N3O4S/c1-7(16)20-8-5-11(17)15(6-8)10-4-3-9(13-14-10)12(18)19-2/h3-4,8H,5-6H2,1-2H3
InChIKeyMLKQGYJKUQUQSZ-UHFFFAOYSA-N
XLogP0.65
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168705139
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706691
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate (CID 168705111) is methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate is COC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)nn1.
What is the InChIKey of methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate?
The InChIKey is MLKQGYJKUQUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-7(16)20-8-5-11(17)15(6-8)10-4-3-9(13-14-10)12(18)19-2/h3-4,8H,5-6H2,1-2H3.
What are the key properties of methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate?
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate is sourced from PubChem (CID 168705111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).