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

C19H23N3O6S — CID 7677728

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)NCCc1ccccc1
InChIInChI=1S/C19H23N3O6S/c23-17(20-10-8-14-4-2-1-3-5-14)12-28-19(25)16-6-7-18(24)22(21-16)15-9-11-29(26,27)13-15/h1-5,15H,6-13H2,(H,20,23)/t15-/m0/s1
InChIKeySHYRYHMQUJFWHP-HNNXBMFYSA-N
MW421.48 g/mol
LogP0.05
Rot. Bonds7

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

[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677728) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677728
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)NCCc1ccccc1
InChIInChI=1S/C19H23N3O6S/c23-17(20-10-8-14-4-2-1-3-5-14)12-28-19(25)16-6-7-18(24)22(21-16)15-9-11-29(26,27)13-15/h1-5,15H,6-13H2,(H,20,23)/t15-/m0/s1
InChIKeySHYRYHMQUJFWHP-HNNXBMFYSA-N
XLogP0.05
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate with MolForge

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Related Compounds

[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-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677663
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814
[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-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 42899236
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677728) is [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is O=C(COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is SHYRYHMQUJFWHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c23-17(20-10-8-14-4-2-1-3-5-14)12-28-19(25)16-6-7-18(24)22(21-16)15-9-11-29(26,27)13-15/h1-5,15H,6-13H2,(H,20,23)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).