2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C21H26N2O6S — CID 158172039

IUPAC2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H26N2O6S/c1-11(2)16(30-5)10-29-21(26)18-13(4)22-12(3)17(20(24)25)19(18)14-8-6-7-9-15(14)23(27)28/h6-9,11,16,19,22H,10H2,1-5H3,(H,24,25)
InChIKeyFXOMZWHEBLCPGS-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.85
Rot. Bonds8

About 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 158172039) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID158172039
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H26N2O6S/c1-11(2)16(30-5)10-29-21(26)18-13(4)22-12(3)17(20(24)25)19(18)14-8-6-7-9-15(14)23(27)28/h6-9,11,16,19,22H,10H2,1-5H3,(H,24,25)
InChIKeyFXOMZWHEBLCPGS-UHFFFAOYSA-N
XLogP3.85
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 160968612
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 158172039) is 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is FXOMZWHEBLCPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-11(2)16(30-5)10-29-21(26)18-13(4)22-12(3)17(20(24)25)19(18)14-8-6-7-9-15(14)23(27)28/h6-9,11,16,19,22H,10H2,1-5H3,(H,24,25).
What are the key properties of 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 158172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).