5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C21H24F3N3O4S — CID 57098445

IUPAC5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CS/C(N)=N/C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O4S/c1-5-31-19(29)17-14(10-32-20(25)26-3)27-11(2)15(18(28)30-4)16(17)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,5,10H2,1-4H3,(H2,25,26)
InChIKeyRGZLRVFKFUQBLA-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.55
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57098445) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57098445
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CS/C(N)=N/C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O4S/c1-5-31-19(29)17-14(10-32-20(25)26-3)27-11(2)15(18(28)30-4)16(17)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,5,10H2,1-4H3,(H2,25,26)
InChIKeyRGZLRVFKFUQBLA-UHFFFAOYSA-N
XLogP3.55
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57039817
5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492910
diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90960210
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211515
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 57098445) is 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CS/C(N)=N/C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RGZLRVFKFUQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-5-31-19(29)17-14(10-32-20(25)26-3)27-11(2)15(18(28)30-4)16(17)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,5,10H2,1-4H3,(H2,25,26).
What are the key properties of 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57098445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).