dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C15H16N2O6S — CID 15225370

IUPACdimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(9-5-6-10(24-9)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3
InChIKeyDYAYBCFQSRNPME-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15225370) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15225370
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Namedimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(9-5-6-10(24-9)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3
InChIKeyDYAYBCFQSRNPME-UHFFFAOYSA-N
XLogP2.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227462
dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10473193
dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51057606
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21140847
propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10573104
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-methoxycarbonyl-2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylic acid
CID 14822545
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 15225370) is dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])s1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DYAYBCFQSRNPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(9-5-6-10(24-9)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 352.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15225370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).