5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate

C21H21ClFN3O4S — CID 54211515

IUPAC5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSc2ncc[nH]2)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O4S/c1-3-30-20(28)18-15(11-31-21-24-8-9-25-21)26-14(10-23)17(19(27)29-2)16(18)12-6-4-5-7-13(12)22/h4-9,16-17H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyPWGVFKJSDIDYQG-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.97
Rot. Bonds8

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54211515) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54211515
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSc2ncc[nH]2)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O4S/c1-3-30-20(28)18-15(11-31-21-24-8-9-25-21)26-14(10-23)17(19(27)29-2)16(18)12-6-4-5-7-13(12)22/h4-9,16-17H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyPWGVFKJSDIDYQG-UHFFFAOYSA-N
XLogP3.97
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
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
5-O-ethyl 3-O-methyl 6-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079956
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 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 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54491771
5-O-ethyl 3-O-methyl 6-[2-[4-(5-amino-2-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411258
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211842
ethyl 4-(2-chlorophenyl)-3-methyl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91391062
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

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54211515) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSc2ncc[nH]2)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PWGVFKJSDIDYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c1-3-30-20(28)18-15(11-31-21-24-8-9-25-21)26-14(10-23)17(19(27)29-2)16(18)12-6-4-5-7-13(12)22/h4-9,16-17H,3,10-11H2,1-2H3,(H,24,25).
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 465.93 g/mol, XLogP of 3.97, 8 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 4-(2-chlorophenyl)-2-(fluoromethyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54211515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).