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

C19H23N3O6S — CID 7677663

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1C
InChIInChI=1S/C19H23N3O6S/c1-12-3-4-14(9-13(12)2)20-17(23)10-28-19(25)16-5-6-18(24)22(21-16)15-7-8-29(26,27)11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyCLISTNIZVGOBNN-OAHLLOKOSA-N
MW421.48 g/mol
LogP0.95
Rot. Bonds5

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677663) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677663
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1C
InChIInChI=1S/C19H23N3O6S/c1-12-3-4-14(9-13(12)2)20-17(23)10-28-19(25)16-5-6-18(24)22(21-16)15-7-8-29(26,27)11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyCLISTNIZVGOBNN-OAHLLOKOSA-N
XLogP0.95
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-methylpropylamino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677562
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677539
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677527
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-(1,1-dioxothiolan-3-yl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43055437
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997118
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677663) is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is CLISTNIZVGOBNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-3-4-14(9-13(12)2)20-17(23)10-28-19(25)16-5-6-18(24)22(21-16)15-7-8-29(26,27)11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,23)/t15-/m1/s1.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).