[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C17H19N3O6S — CID 7594435

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c21-15(18-12-8-9-27(24,25)11-12)10-26-17(23)14-6-7-16(22)20(19-14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,21)/t12-/m1/s1
InChIKeyVFXGGCLNPGESSO-GFCCVEGCSA-N
MW393.42 g/mol
LogP0.02
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7594435) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID7594435
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c21-15(18-12-8-9-27(24,25)11-12)10-26-17(23)14-6-7-16(22)20(19-14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,21)/t12-/m1/s1
InChIKeyVFXGGCLNPGESSO-GFCCVEGCSA-N
XLogP0.02
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 41014371
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
CID 2558539
[2-oxo-2-(4-phenoxyanilino)ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5176925
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18201945
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 6598887
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 29170468

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 7594435) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is VFXGGCLNPGESSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O6S/c21-15(18-12-8-9-27(24,25)11-12)10-26-17(23)14-6-7-16(22)20(19-14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,21)/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).