2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C18H16F3NO5S — CID 154243496

IUPAC2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)SCC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(C)N1
InChIInChI=1S/C18H16F3NO5S/c1-8-13(16(24)25)14(10-5-3-4-6-11(10)18(19,20)21)15(17(26)27)12(22-8)7-28-9(2)23/h3-6,14,22H,7H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYNHZMPPPLXBRCE-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.37
Rot. Bonds5

About 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 154243496) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID154243496
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)SCC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(C)N1
InChIInChI=1S/C18H16F3NO5S/c1-8-13(16(24)25)14(10-5-3-4-6-11(10)18(19,20)21)15(17(26)27)12(22-8)7-28-9(2)23/h3-6,14,22H,7H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYNHZMPPPLXBRCE-UHFFFAOYSA-N
XLogP3.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 154243496) is 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(=O)SCC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is YNHZMPPPLXBRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-8-13(16(24)25)14(10-5-3-4-6-11(10)18(19,20)21)15(17(26)27)12(22-8)7-28-9(2)23/h3-6,14,22H,7H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 415.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 154243496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).