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

C12H15Cl2N3O4S — CID 6600708

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Cl2N3O4S/c1-2-16(8-3-4-22(20,21)7-8)10(18)6-17-12(19)11(14)9(13)5-15-17/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1
InChIKeyVUBYWQWHKMNZPH-QMMMGPOBSA-N
MW368.24 g/mol
LogP0.59
Rot. Bonds4

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

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 6600708) has the molecular formula C12H15Cl2N3O4S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID6600708
Molecular FormulaC12H15Cl2N3O4S
Molecular Weight368.24 g/mol
Exact Mass367.02
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Cl2N3O4S/c1-2-16(8-3-4-22(20,21)7-8)10(18)6-17-12(19)11(14)9(13)5-15-17/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1
InChIKeyVUBYWQWHKMNZPH-QMMMGPOBSA-N
XLogP0.59
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 50.59
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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 6600708) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is VUBYWQWHKMNZPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15Cl2N3O4S/c1-2-16(8-3-4-22(20,21)7-8)10(18)6-17-12(19)11(14)9(13)5-15-17/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 368.24 g/mol, XLogP of 0.59, 4 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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 6600708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).