5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H32N2O4S — CID 18362709

About 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18362709) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 18362709
• Molecular Formula: C33H32N2O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.21
• IUPAC Name: 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(SC)cc2)NC(C)=C(C(=O)OCC#Cc2cccnc2)C1CCc1ccccc1
• InChI: InChI=1S/C33H32N2O4S/c1-4-38-33(37)30-28(19-14-24-10-6-5-7-11-24)29(32(36)39-21-9-13-25-12-8-20-34-22-25)23(2)35-31(30)26-15-17-27(40-3)18-16-26/h5-8,10-12,15-18,20,22,28,35H,4,14,19,21H2,1-3H3
• InChIKey: TUALTUKPCJGRAS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 18362709) is 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(SC)cc2)NC(C)=C(C(=O)OCC#Cc2cccnc2)C1CCc1ccccc1.

What is the InChIKey of 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is TUALTUKPCJGRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-4-38-33(37)30-28(19-14-24-10-6-5-7-11-24)29(32(36)39-21-9-13-25-12-8-20-34-22-25)23(2)35-31(30)26-15-17-27(40-3)18-16-26/h5-8,10-12,15-18,20,22,28,35H,4,14,19,21H2,1-3H3.

What are the key properties of 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 552.70 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18362709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).