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

C26H26F3NO5S — CID 15050308

IUPACdiethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CS(=O)c2ccccc2)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H26F3NO5S/c1-4-34-24(31)21-16(3)30-20(15-36(33)17-11-7-6-8-12-17)23(25(32)35-5-2)22(21)18-13-9-10-14-19(18)26(27,28)29/h6-14,22,30H,4-5,15H2,1-3H3
InChIKeyZWWDOSATBMTSFK-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.85
Rot. Bonds8

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

diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15050308) has the molecular formula C26H26F3NO5S and a molecular weight of 521.56 g/mol. Its IUPAC name is diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15050308
Molecular FormulaC26H26F3NO5S
Molecular Weight521.56 g/mol
Exact Mass521.15
IUPAC Namediethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CS(=O)c2ccccc2)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H26F3NO5S/c1-4-34-24(31)21-16(3)30-20(15-36(33)17-11-7-6-8-12-17)23(25(32)35-5-2)22(21)18-13-9-10-14-19(18)26(27,28)29/h6-14,22,30H,4-5,15H2,1-3H3
InChIKeyZWWDOSATBMTSFK-UHFFFAOYSA-N
XLogP4.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050350
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351588
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351601

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15050308) is diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CS(=O)c2ccccc2)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZWWDOSATBMTSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO5S/c1-4-34-24(31)21-16(3)30-20(15-36(33)17-11-7-6-8-12-17)23(25(32)35-5-2)22(21)18-13-9-10-14-19(18)26(27,28)29/h6-14,22,30H,4-5,15H2,1-3H3.
What are the key properties of diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 521.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).