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

C17H19N3O6S — CID 2558539

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
SMILESO=C(COC(=O)C1=CCC(=O)N(c2ccccc2)N1)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/h1-6,12,19H,7-11H2,(H,18,21)/t12-/m1/s1
InChIKeyKVPAYSYPXWBINE-GFCCVEGCSA-N
MW393.42 g/mol
LogP-0.34
Rot. Bonds5

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate (PubChem CID 2558539) 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] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
PubChem CID2558539
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
SMILESO=C(COC(=O)C1=CCC(=O)N(c2ccccc2)N1)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/h1-6,12,19H,7-11H2,(H,18,21)/t12-/m1/s1
InChIKeyKVPAYSYPXWBINE-GFCCVEGCSA-N
XLogP-0.34
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7594435
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 6598887
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 6600721
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193729
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate (CID 2558539) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate is O=C(COC(=O)C1=CCC(=O)N(c2ccccc2)N1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The InChIKey is KVPAYSYPXWBINE-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/h1-6,12,19H,7-11H2,(H,18,21)/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate has a molecular weight of 393.42 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 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] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate is sourced from PubChem (CID 2558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).