2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C11H13Cl2N3O4S — CID 7613390

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-15(7-2-3-21(19,20)6-7)9(17)5-16-11(18)10(13)8(12)4-14-16/h4,7H,2-3,5-6H2,1H3/t7-/m1/s1
InChIKeyUGRNILAZSNZILT-SSDOTTSWSA-N
MW354.22 g/mol
LogP0.20
Rot. Bonds3

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 7613390) has the molecular formula C11H13Cl2N3O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID7613390
Molecular FormulaC11H13Cl2N3O4S
Molecular Weight354.22 g/mol
Exact Mass353.00
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-15(7-2-3-21(19,20)6-7)9(17)5-16-11(18)10(13)8(12)4-14-16/h4,7H,2-3,5-6H2,1H3/t7-/m1/s1
InChIKeyUGRNILAZSNZILT-SSDOTTSWSA-N
XLogP0.20
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 7613390) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is UGRNILAZSNZILT-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13Cl2N3O4S/c1-15(7-2-3-21(19,20)6-7)9(17)5-16-11(18)10(13)8(12)4-14-16/h4,7H,2-3,5-6H2,1H3/t7-/m1/s1.
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 354.22 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 7613390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).