5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate

C20H24ClFN2O4S — CID 54005434

IUPAC5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCCN)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H24ClFN2O4S/c1-3-28-20(26)18-15(11-29-9-8-23)24-14(10-22)17(19(25)27-2)16(18)12-6-4-5-7-13(12)21/h4-7,16-17H,3,8-11,23H2,1-2H3
InChIKeyKONUWMGNGVOJQG-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.15
Rot. Bonds9

About 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54005434) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54005434
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCCN)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H24ClFN2O4S/c1-3-28-20(26)18-15(11-29-9-8-23)24-14(10-22)17(19(25)27-2)16(18)12-6-4-5-7-13(12)21/h4-7,16-17H,3,8-11,23H2,1-2H3
InChIKeyKONUWMGNGVOJQG-UHFFFAOYSA-N
XLogP3.15
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54005434) is 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSCCN)N=C(CF)C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KONUWMGNGVOJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-3-28-20(26)18-15(11-29-9-8-23)24-14(10-22)17(19(25)27-2)16(18)12-6-4-5-7-13(12)21/h4-7,16-17H,3,8-11,23H2,1-2H3.
What are the key properties of 5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 442.94 g/mol, XLogP of 3.15, 9 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 6-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-2-(fluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54005434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).