ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C23H20F3N3O2S — CID 14128483

IUPACethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccncc2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O2S/c1-3-31-22(30)21-19(13-32-15-8-10-28-11-9-15)29-14(2)17(12-27)20(21)16-6-4-5-7-18(16)23(24,25)26/h4-11,20,29H,3,13H2,1-2H3
InChIKeySPKMPSMHSFMFSU-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.19
Rot. Bonds6

About ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 14128483) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID14128483
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Nameethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccncc2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O2S/c1-3-31-22(30)21-19(13-32-15-8-10-28-11-9-15)29-14(2)17(12-27)20(21)16-6-4-5-7-18(16)23(24,25)26/h4-11,20,29H,3,13H2,1-2H3
InChIKeySPKMPSMHSFMFSU-UHFFFAOYSA-N
XLogP5.19
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 14128483) is ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CSc2ccncc2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SPKMPSMHSFMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-3-31-22(30)21-19(13-32-15-8-10-28-11-9-15)29-14(2)17(12-27)20(21)16-6-4-5-7-18(16)23(24,25)26/h4-11,20,29H,3,13H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-(pyridin-4-ylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14128483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).