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

C18H22N2O5S — CID 30257135

IUPAC(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1C
InChIInChI=1S/C18H22N2O5S/c1-11-4-5-12(2)17(13(11)3)25-18(22)15-6-7-16(21)20(19-15)14-8-9-26(23,24)10-14/h4-5,14H,6-10H2,1-3H3/t14-/m1/s1
InChIKeyLRRGXVYOEIAAEB-CQSZACIVSA-N
MW378.45 g/mol
LogP1.68
Rot. Bonds3

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

(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 30257135) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID30257135
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1C
InChIInChI=1S/C18H22N2O5S/c1-11-4-5-12(2)17(13(11)3)25-18(22)15-6-7-16(21)20(19-15)14-8-9-26(23,24)10-14/h4-5,14H,6-10H2,1-3H3/t14-/m1/s1
InChIKeyLRRGXVYOEIAAEB-CQSZACIVSA-N
XLogP1.68
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 30257135) is (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is LRRGXVYOEIAAEB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-11-4-5-12(2)17(13(11)3)25-18(22)15-6-7-16(21)20(19-15)14-8-9-26(23,24)10-14/h4-5,14H,6-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 30257135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).