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

C18H22N2O6S — CID 7677508

IUPAC2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(OCCOC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C18H22N2O6S/c1-13-2-4-15(5-3-13)25-9-10-26-18(22)16-6-7-17(21)20(19-16)14-8-11-27(23,24)12-14/h2-5,14H,6-12H2,1H3/t14-/m0/s1
InChIKeyHXNZJWKSGWXQIA-AWEZNQCLSA-N
MW394.45 g/mol
LogP1.08
Rot. Bonds6

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

2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677508) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677508
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(OCCOC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C18H22N2O6S/c1-13-2-4-15(5-3-13)25-9-10-26-18(22)16-6-7-17(21)20(19-16)14-8-11-27(23,24)12-14/h2-5,14H,6-12H2,1H3/t14-/m0/s1
InChIKeyHXNZJWKSGWXQIA-AWEZNQCLSA-N
XLogP1.08
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 42899236
N-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43027962
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677527
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135
[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677654
[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-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677508) is 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(OCCOC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is HXNZJWKSGWXQIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-13-2-4-15(5-3-13)25-9-10-26-18(22)16-6-7-17(21)20(19-16)14-8-11-27(23,24)12-14/h2-5,14H,6-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).