diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C27H28F3NO4S — CID 15050307

About diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15050307) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15050307
• Molecular Formula: C27H28F3NO4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CSc2ccccc2C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H28F3NO4S/c1-5-34-25(32)22-17(4)31-20(15-36-21-14-10-7-11-16(21)3)24(26(33)35-6-2)23(22)18-12-8-9-13-19(18)27(28,29)30/h7-14,23,31H,5-6,15H2,1-4H3
• InChIKey: LLUGXHMTURDEFJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15050307) is diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSc2ccccc2C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.

What is the InChIKey of diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LLUGXHMTURDEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-5-34-25(32)22-17(4)31-20(15-36-21-14-10-7-11-16(21)3)24(26(33)35-6-2)23(22)18-12-8-9-13-19(18)27(28,29)30/h7-14,23,31H,5-6,15H2,1-4H3.

What are the key properties of diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15050307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).