diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H27NO4S — CID 19857279

IUPACdiethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-4-29-24(27)21-17(3)26-20(16-31-19-14-10-7-11-15-19)23(25(28)30-5-2)22(21)18-12-8-6-9-13-18/h6-15,22,26H,4-5,16H2,1-3H3
InChIKeyOLLKTCRPAYCALB-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.82
Rot. Bonds8

About diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19857279) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19857279
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namediethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-4-29-24(27)21-17(3)26-20(16-31-19-14-10-7-11-15-19)23(25(28)30-5-2)22(21)18-12-8-6-9-13-18/h6-15,22,26H,4-5,16H2,1-3H3
InChIKeyOLLKTCRPAYCALB-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 15050377
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831142
diethyl 2-(benzoyloxymethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22156972
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307
diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70100635
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19857279) is diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OLLKTCRPAYCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-4-29-24(27)21-17(3)26-20(16-31-19-14-10-7-11-15-19)23(25(28)30-5-2)22(21)18-12-8-6-9-13-18/h6-15,22,26H,4-5,16H2,1-3H3.
What are the key properties of diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 437.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19857279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).