methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C22H22N2O4S — CID 13121190

IUPACmethyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-14-19(22(25)28-3)20(21(24(26)27)15(2)23-14)17-11-7-8-12-18(17)29-13-16-9-5-4-6-10-16/h4-12,20,23H,13H2,1-3H3
InChIKeyVEBCSKHOTBMCQE-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 13121190) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID13121190
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-14-19(22(25)28-3)20(21(24(26)27)15(2)23-14)17-11-7-8-12-18(17)29-13-16-9-5-4-6-10-16/h4-12,20,23H,13H2,1-3H3
InChIKeyVEBCSKHOTBMCQE-UHFFFAOYSA-N
XLogP4.62
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 22839340
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 134099817
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3793911
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 13121190) is methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1SCc1ccccc1.
What is the InChIKey of methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VEBCSKHOTBMCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-19(22(25)28-3)20(21(24(26)27)15(2)23-14)17-11-7-8-12-18(17)29-13-16-9-5-4-6-10-16/h4-12,20,23H,13H2,1-3H3.
What are the key properties of methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13121190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).