ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C19H22F3N3O4S — CID 54019617

IUPACethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCCN)N=C(C)C([N+](=O)[O-])C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O4S/c1-3-29-18(26)16-14(10-30-8-7-23)24-11(2)17(25(27)28)15(16)12-5-4-6-13(9-12)19(20,21)22/h4-6,9,15,17H,3,7-8,10,23H2,1-2H3
InChIKeyKYAGVFXAGBYVFZ-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.42
Rot. Bonds8

About ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 54019617) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID54019617
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Nameethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCCN)N=C(C)C([N+](=O)[O-])C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O4S/c1-3-29-18(26)16-14(10-30-8-7-23)24-11(2)17(25(27)28)15(16)12-5-4-6-13(9-12)19(20,21)22/h4-6,9,15,17H,3,7-8,10,23H2,1-2H3
InChIKeyKYAGVFXAGBYVFZ-UHFFFAOYSA-N
XLogP3.42
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54263461
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 54019617) is ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(CSCCN)N=C(C)C([N+](=O)[O-])C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is KYAGVFXAGBYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-3-29-18(26)16-14(10-30-8-7-23)24-11(2)17(25(27)28)15(16)12-5-4-6-13(9-12)19(20,21)22/h4-6,9,15,17H,3,7-8,10,23H2,1-2H3.
What are the key properties of ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 445.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).