diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C31H32N2O7S — CID 54411539

About diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54411539) has the molecular formula C31H32N2O7S and a molecular weight of 576.67 g/mol. Its IUPAC name is diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54411539
• Molecular Formula: C31H32N2O7S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.19
• IUPAC Name: diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COC(C)=O)N=C(C)C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C31H32N2O7S/c1-6-38-30(35)26-18(3)32-24(16-40-19(4)34)28(31(36)39-7-2)27(26)22-10-8-9-11-23(22)29-33-25(17-41-29)20-12-14-21(37-5)15-13-20/h8-15,17,26-27H,6-7,16H2,1-5H3
• InChIKey: VUMMKLLDKFCKEL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 113.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54411539) is diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COC(C)=O)N=C(C)C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc(OC)cc2)cs1.

What is the InChIKey of diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is VUMMKLLDKFCKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-6-38-30(35)26-18(3)32-24(16-40-19(4)34)28(31(36)39-7-2)27(26)22-10-8-9-11-23(22)29-33-25(17-41-29)20-12-14-21(37-5)15-13-20/h8-15,17,26-27H,6-7,16H2,1-5H3.

What are the key properties of diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 576.67 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 6-(acetyloxymethyl)-4-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54411539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).