diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C22H26N2O9S — CID 70054129

IUPACdiethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(CS(=O)COC(C)=O)=C(C(=O)OCC)C1
InChIInChI=1S/C22H26N2O9S/c1-5-31-21(26)18-11-19(22(27)32-6-2)20(12-34(30)13-33-15(4)25)23(14(18)3)16-8-7-9-17(10-16)24(28)29/h7-10H,5-6,11-13H2,1-4H3
InChIKeyAUALKTQIPOUENU-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.73
Rot. Bonds10

About diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 70054129) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID70054129
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Namediethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(CS(=O)COC(C)=O)=C(C(=O)OCC)C1
InChIInChI=1S/C22H26N2O9S/c1-5-31-21(26)18-11-19(22(27)32-6-2)20(12-34(30)13-33-15(4)25)23(14(18)3)16-8-7-9-17(10-16)24(28)29/h7-10H,5-6,11-13H2,1-4H3
InChIKeyAUALKTQIPOUENU-UHFFFAOYSA-N
XLogP2.73
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 70054129) is diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(CS(=O)COC(C)=O)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AUALKTQIPOUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9S/c1-5-31-21(26)18-11-19(22(27)32-6-2)20(12-34(30)13-33-15(4)25)23(14(18)3)16-8-7-9-17(10-16)24(28)29/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 494.52 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70054129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).