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

C14H19Cl2N3O4S — CID 7802151

IUPACN-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19Cl2N3O4S/c1-3-9(2)19(10-4-5-24(22,23)8-10)12(20)7-18-14(21)13(16)11(15)6-17-18/h6,9-10H,3-5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyVVOQKFSWGNZLMP-UWVGGRQHSA-N
MW396.30 g/mol
LogP1.36
Rot. Bonds5

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

N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7802151) has the molecular formula C14H19Cl2N3O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7802151
Molecular FormulaC14H19Cl2N3O4S
Molecular Weight396.30 g/mol
Exact Mass395.05
IUPAC NameN-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19Cl2N3O4S/c1-3-9(2)19(10-4-5-24(22,23)8-10)12(20)7-18-14(21)13(16)11(15)6-17-18/h6,9-10H,3-5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyVVOQKFSWGNZLMP-UWVGGRQHSA-N
XLogP1.36
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7613401
N-cyclopropyl-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7701748
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40691216
N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8986471
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576839
N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25329385
N-butan-2-yl-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 18776930
N-[(2S)-butan-2-yl]-2-[(4R)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51673263
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 7802151) is N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@H](C)N(C(=O)Cn1ncc(Cl)c(Cl)c1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is VVOQKFSWGNZLMP-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19Cl2N3O4S/c1-3-9(2)19(10-4-5-24(22,23)8-10)12(20)7-18-14(21)13(16)11(15)6-17-18/h6,9-10H,3-5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 396.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7802151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).