[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C16H19N3O4S — CID 7486978

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NNC(=O)CC1)NCCSCc1ccccc1
InChIInChI=1S/C16H19N3O4S/c20-14-7-6-13(18-19-14)16(22)23-10-15(21)17-8-9-24-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,21)(H,19,20)
InChIKeyBEDSXMMXTIZVKN-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.85
Rot. Bonds8

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7486978) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7486978
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NNC(=O)CC1)NCCSCc1ccccc1
InChIInChI=1S/C16H19N3O4S/c20-14-7-6-13(18-19-14)16(22)23-10-15(21)17-8-9-24-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,21)(H,19,20)
InChIKeyBEDSXMMXTIZVKN-UHFFFAOYSA-N
XLogP0.85
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 8522233
[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5029985
[2-oxo-2-(2-phenylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194941
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
[2-oxo-2-(2-phenoxyanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203184
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203173
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7520307
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7489324
[2-(3,4-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203166
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7886712
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4991225

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7486978) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is O=C(COC(=O)C1=NNC(=O)CC1)NCCSCc1ccccc1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is BEDSXMMXTIZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c20-14-7-6-13(18-19-14)16(22)23-10-15(21)17-8-9-24-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,21)(H,19,20).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7486978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).