diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C22H26N2O8S — CID 54063050

IUPACdiethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCOC(C)=O)N=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O8S/c1-5-30-21(26)18-13(3)23-17(11-33-12-32-14(4)25)20(22(27)31-6-2)19(18)15-8-7-9-16(10-15)24(28)29/h7-10,18-19H,5-6,11-12H2,1-4H3
InChIKeyMBBQBMIPCJXZFM-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.40
Rot. Bonds10

About diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54063050) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54063050
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Namediethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCOC(C)=O)N=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O8S/c1-5-30-21(26)18-13(3)23-17(11-33-12-32-14(4)25)20(22(27)31-6-2)19(18)15-8-7-9-16(10-15)24(28)29/h7-10,18-19H,5-6,11-12H2,1-4H3
InChIKeyMBBQBMIPCJXZFM-UHFFFAOYSA-N
XLogP3.40
TPSA134.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54103683
3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54525228
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54135817
3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7072746
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54063050) is diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSCOC(C)=O)N=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MBBQBMIPCJXZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-5-30-21(26)18-13(3)23-17(11-33-12-32-14(4)25)20(22(27)31-6-2)19(18)15-8-7-9-16(10-15)24(28)29/h7-10,18-19H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54063050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).