[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

C17H17FN2O6S — CID 7677654

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(F)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H17FN2O6S/c18-12-3-1-11(2-4-12)15(21)9-26-17(23)14-5-6-16(22)20(19-14)13-7-8-27(24,25)10-13/h1-4,13H,5-10H2/t13-/m0/s1
InChIKeyOZLOKLQIZOBMIA-ZDUSSCGKSA-N
MW396.40 g/mol
LogP0.72
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677654) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677654
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(F)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H17FN2O6S/c18-12-3-1-11(2-4-12)15(21)9-26-17(23)14-5-6-16(22)20(19-14)13-7-8-27(24,25)10-13/h1-4,13H,5-10H2/t13-/m0/s1
InChIKeyOZLOKLQIZOBMIA-ZDUSSCGKSA-N
XLogP0.72
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 42899236
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677539
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677684
[2-(2-methylpropylamino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677562
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677663
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677654) is [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is O=C(OCC(=O)c1ccc(F)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is OZLOKLQIZOBMIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c18-12-3-1-11(2-4-12)15(21)9-26-17(23)14-5-6-16(22)20(19-14)13-7-8-27(24,25)10-13/h1-4,13H,5-10H2/t13-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).