dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H32N4O4S — CID 11712795

IUPACdimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CCN(C)C)=C(C(=O)OC)C1c1cnc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-16-20(23(30)32-4)22(21(24(31)33-5)18(27-16)12-13-28(2)3)19-14-26-25(34-6)29(19)15-17-10-8-7-9-11-17/h7-11,14,22,27H,12-13,15H2,1-6H3
InChIKeyWNAOITXTVGSZAD-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.17
Rot. Bonds9

About dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11712795) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11712795
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Namedimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CCN(C)C)=C(C(=O)OC)C1c1cnc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-16-20(23(30)32-4)22(21(24(31)33-5)18(27-16)12-13-28(2)3)19-14-26-25(34-6)29(19)15-17-10-8-7-9-11-17/h7-11,14,22,27H,12-13,15H2,1-6H3
InChIKeyWNAOITXTVGSZAD-UHFFFAOYSA-N
XLogP3.17
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone
CID 45270936
3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11057970
dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10318527
1-benzyl-5-methyl-2-methylsulfanylimidazole
CID 58970640
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569909
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 4-imidazo[1,5-a]pyridin-1-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14098295
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10391204
methyl 7-benzyl-2-methyl-4-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
CID 12818455

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11712795) is dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CCN(C)C)=C(C(=O)OC)C1c1cnc(SC)n1Cc1ccccc1.
What is the InChIKey of dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WNAOITXTVGSZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-16-20(23(30)32-4)22(21(24(31)33-5)18(27-16)12-13-28(2)3)19-14-26-25(34-6)29(19)15-17-10-8-7-9-11-17/h7-11,14,22,27H,12-13,15H2,1-6H3.
What are the key properties of dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11712795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).