diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate

C17H20N2O6S — CID 7177289

IUPACdiethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,13,15H,5-6H2,1-4H3/t13?,15-/m1/s1
InChIKeyRBJQYAGJFIMZMY-AWKYBWMHSA-N
MW380.42 g/mol
LogP3.23
Rot. Bonds6

About diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate

diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7177289) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7177289
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Namediethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,13,15H,5-6H2,1-4H3/t13?,15-/m1/s1
InChIKeyRBJQYAGJFIMZMY-AWKYBWMHSA-N
XLogP3.23
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227462
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57017192
dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15225370
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 7177289) is diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])s1.
What is the InChIKey of diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RBJQYAGJFIMZMY-AWKYBWMHSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,13,15H,5-6H2,1-4H3/t13?,15-/m1/s1.
What are the key properties of diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7177289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).