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

C21H24F3N3O4S — CID 57121536

IUPACdiethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C21H24F3N3O4S/c1-4-30-18(28)15-11(3)27-14(10-32-20(25)26)17(19(29)31-5-2)16(15)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,4-5,10H2,1-3H3,(H3,25,26)
InChIKeyBTOICQHJICRGHE-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.89
Rot. Bonds7

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

diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57121536) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57121536
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Namediethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C21H24F3N3O4S/c1-4-30-18(28)15-11(3)27-14(10-32-20(25)26)17(19(29)31-5-2)16(15)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,4-5,10H2,1-3H3,(H3,25,26)
InChIKeyBTOICQHJICRGHE-UHFFFAOYSA-N
XLogP3.89
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57039817
diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90960210
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 15050326
diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470822
diethyl 2-methyl-4-(2-methylphenyl)-6-piperidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607637
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54122194
diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54425273
propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57019697

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 57121536) is diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)C(C)=N1.
What is the InChIKey of diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BTOICQHJICRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-4-30-18(28)15-11(3)27-14(10-32-20(25)26)17(19(29)31-5-2)16(15)12-8-6-7-9-13(12)21(22,23)24/h6-9,15-16H,4-5,10H2,1-3H3,(H3,25,26).
What are the key properties of diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57121536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).