3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H28N2O6S — CID 6447856

IUPAC3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC/C=C/c2ccc(SC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O6S/c1-17-23(26(30)34-3)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)35-15-6-5-8-19-11-13-22(36-4)14-12-19/h5,7-14,16,25,28H,6,15H2,1-4H3/b8-5+
InChIKeyZOUAHPQAIBNYAK-VMPITWQZSA-N
MW508.60 g/mol
LogP5.37
Rot. Bonds9

About 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 6447856) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID6447856
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC/C=C/c2ccc(SC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O6S/c1-17-23(26(30)34-3)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)35-15-6-5-8-19-11-13-22(36-4)14-12-19/h5,7-14,16,25,28H,6,15H2,1-4H3/b8-5+
InChIKeyZOUAHPQAIBNYAK-VMPITWQZSA-N
XLogP5.37
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 6447856) is 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC/C=C/c2ccc(SC)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZOUAHPQAIBNYAK-VMPITWQZSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-17-23(26(30)34-3)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)35-15-6-5-8-19-11-13-22(36-4)14-12-19/h5,7-14,16,25,28H,6,15H2,1-4H3/b8-5+.
What are the key properties of 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 508.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 6447856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).