diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C21H27N3O7S — CID 70100048

IUPACdiethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(S(=O)CCN)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O7S/c1-5-30-20(25)16-13(3)23(4)19(32(29)11-10-22)18(21(26)31-6-2)17(16)14-8-7-9-15(12-14)24(27)28/h7-9,12,17H,5-6,10-11,22H2,1-4H3
InChIKeyWJZVCWVGIVLYSY-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.94
Rot. Bonds9

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

diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 70100048) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID70100048
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Namediethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(S(=O)CCN)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O7S/c1-5-30-20(25)16-13(3)23(4)19(32(29)11-10-22)18(21(26)31-6-2)17(16)14-8-7-9-15(12-14)24(27)28/h7-9,12,17H,5-6,10-11,22H2,1-4H3
InChIKeyWJZVCWVGIVLYSY-UHFFFAOYSA-N
XLogP1.94
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
diethyl 2-(2-aminoethylsulfinylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831133
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 70100048) is diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C)C(S(=O)CCN)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WJZVCWVGIVLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-5-30-20(25)16-13(3)23(4)19(32(29)11-10-22)18(21(26)31-6-2)17(16)14-8-7-9-15(12-14)24(27)28/h7-9,12,17H,5-6,10-11,22H2,1-4H3.
What are the key properties of diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 465.53 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).