diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H28ClNO4S — CID 19831142

IUPACdiethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSCc2ccccc2)=C(C(=O)OCC)C1c1ccccc1Cl
InChIInChI=1S/C26H28ClNO4S/c1-4-31-25(29)22-17(3)28-21(16-33-15-18-11-7-6-8-12-18)24(26(30)32-5-2)23(22)19-13-9-10-14-20(19)27/h6-14,23,28H,4-5,15-16H2,1-3H3
InChIKeyOIEPRYUSJTZDPZ-UHFFFAOYSA-N
MW486.03 g/mol
LogP5.61
Rot. Bonds9

About diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19831142) has the molecular formula C26H28ClNO4S and a molecular weight of 486.03 g/mol. Its IUPAC name is diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19831142
Molecular FormulaC26H28ClNO4S
Molecular Weight486.03 g/mol
Exact Mass485.14
IUPAC Namediethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSCc2ccccc2)=C(C(=O)OCC)C1c1ccccc1Cl
InChIInChI=1S/C26H28ClNO4S/c1-4-31-25(29)22-17(3)28-21(16-33-15-18-11-7-6-8-12-18)24(26(30)32-5-2)23(22)19-13-9-10-14-20(19)27/h6-14,23,28H,4-5,15-16H2,1-3H3
InChIKeyOIEPRYUSJTZDPZ-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
dimethyl 2-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569907
3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 59107092
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569909
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19831142) is diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSCc2ccccc2)=C(C(=O)OCC)C1c1ccccc1Cl.
What is the InChIKey of diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OIEPRYUSJTZDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4S/c1-4-31-25(29)22-17(3)28-21(16-33-15-18-11-7-6-8-12-18)24(26(30)32-5-2)23(22)19-13-9-10-14-20(19)27/h6-14,23,28H,4-5,15-16H2,1-3H3.
What are the key properties of diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 486.03 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19831142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).