2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide

C17H19N3O3S — CID 50971897

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide
SMILESC=CCN(CCSc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O3S/c1-2-10-19(11-12-24-14-6-4-3-5-7-14)17(23)13-20-16(22)9-8-15(21)18-20/h2-9H,1,10-13H2,(H,18,21)
InChIKeyYJJUMDRNNZAVGA-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.34
Rot. Bonds8

About 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide (PubChem CID 50971897) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide
PubChem CID50971897
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide
SMILESC=CCN(CCSc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O3S/c1-2-10-19(11-12-24-14-6-4-3-5-7-14)17(23)13-20-16(22)9-8-15(21)18-20/h2-9H,1,10-13H2,(H,18,21)
InChIKeyYJJUMDRNNZAVGA-UHFFFAOYSA-N
XLogP1.34
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide (CID 50971897) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide is C=CCN(CCSc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide?
The InChIKey is YJJUMDRNNZAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-2-10-19(11-12-24-14-6-4-3-5-7-14)17(23)13-20-16(22)9-8-15(21)18-20/h2-9H,1,10-13H2,(H,18,21).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide has a molecular weight of 345.42 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-phenylsulfanylethyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 50971897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).