ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

C17H13ClN2O6S2 — CID 18579731

IUPACethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H13ClN2O6S2/c1-2-25-17(22)16-12(26-28(23,24)15-9-8-13(18)27-15)10-14(21)20(19-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyMKRBXERRCMBUGK-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 18579731) has the molecular formula C17H13ClN2O6S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID18579731
Molecular FormulaC17H13ClN2O6S2
Molecular Weight440.89 g/mol
Exact Mass439.99
IUPAC Nameethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H13ClN2O6S2/c1-2-25-17(22)16-12(26-28(23,24)15-9-8-13(18)27-15)10-14(21)20(19-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyMKRBXERRCMBUGK-UHFFFAOYSA-N
XLogP2.89
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579724
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282
ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579720
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (CID 18579731) is ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is MKRBXERRCMBUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O6S2/c1-2-25-17(22)16-12(26-28(23,24)15-9-8-13(18)27-15)10-14(21)20(19-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 18579731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).