2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C17H18ClN3O4S — CID 51972300

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O4S/c1-20(14-8-9-26(24,25)11-14)17(23)10-21-16(22)7-6-15(19-21)12-2-4-13(18)5-3-12/h2-7,14H,8-11H2,1H3/t14-/m0/s1
InChIKeyPVNHKMWXAZNSNR-AWEZNQCLSA-N
MW395.87 g/mol
LogP1.21
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 51972300) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID51972300
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O4S/c1-20(14-8-9-26(24,25)11-14)17(23)10-21-16(22)7-6-15(19-21)12-2-4-13(18)5-3-12/h2-7,14H,8-11H2,1H3/t14-/m0/s1
InChIKeyPVNHKMWXAZNSNR-AWEZNQCLSA-N
XLogP1.21
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51971742
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6237118
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8505968
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 38831458
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904
N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51043696

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 51972300) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is PVNHKMWXAZNSNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-20(14-8-9-26(24,25)11-14)17(23)10-21-16(22)7-6-15(19-21)12-2-4-13(18)5-3-12/h2-7,14H,8-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 395.87 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 51972300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).