ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C23H16F3N3O3S — CID 2746432

IUPACethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H16F3N3O3S/c1-2-32-22(31)16-12-15(13-27)21(29-19(16)23(24,25)26)33-18-11-7-6-10-17(18)28-20(30)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,28,30)
InChIKeyAORKMXKPMMAWAA-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.55
Rot. Bonds6

About ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746432) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746432
Molecular FormulaC23H16F3N3O3S
Molecular Weight471.46 g/mol
Exact Mass471.09
IUPAC Nameethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H16F3N3O3S/c1-2-32-22(31)16-12-15(13-27)21(29-19(16)23(24,25)26)33-18-11-7-6-10-17(18)28-20(30)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,28,30)
InChIKeyAORKMXKPMMAWAA-UHFFFAOYSA-N
XLogP5.55
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746432) is ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is AORKMXKPMMAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c1-2-32-22(31)16-12-15(13-27)21(29-19(16)23(24,25)26)33-18-11-7-6-10-17(18)28-20(30)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,28,30).
What are the key properties of ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-benzamidophenyl)sulfanyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).