diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C30H32N2O6S — CID 70415437

About diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70415437) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• PubChem CID: 70415437
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(COC(C)=O)(c2nc(-c3ccccc3)cs2)C(C(=O)OCC)C1c1ccccc1
• InChI: InChI=1S/C30H32N2O6S/c1-5-36-27(34)24-19(3)32-30(18-38-20(4)33,29-31-23(17-39-29)21-13-9-7-10-14-21)26(28(35)37-6-2)25(24)22-15-11-8-12-16-22/h7-17,25-26,32H,5-6,18H2,1-4H3
• InChIKey: NTJALLWUPXAJTJ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70415437) is diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(COC(C)=O)(c2nc(-c3ccccc3)cs2)C(C(=O)OCC)C1c1ccccc1.

What is the InChIKey of diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The InChIKey is NTJALLWUPXAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-5-36-27(34)24-19(3)32-30(18-38-20(4)33,29-31-23(17-39-29)21-13-9-7-10-14-21)26(28(35)37-6-2)25(24)22-15-11-8-12-16-22/h7-17,25-26,32H,5-6,18H2,1-4H3.

What are the key properties of diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 548.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(acetyloxymethyl)-6-methyl-4-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70415437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).