N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H15F3N2O2S — CID 155464778

IUPACN-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1S2
InChIInChI=1S/C22H15F3N2O2S/c1-2-12-7-9-17-15(11-12)19(13-5-3-4-6-16(13)30-17)27-21(29)14-8-10-18(22(23,24)25)26-20(14)28/h2-11,19H,1H2,(H,26,28)(H,27,29)
InChIKeyVOSHETBHVRTKBP-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.02
Rot. Bonds3

About N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464778) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464778
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC NameN-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1S2
InChIInChI=1S/C22H15F3N2O2S/c1-2-12-7-9-17-15(11-12)19(13-5-3-4-6-16(13)30-17)27-21(29)14-8-10-18(22(23,24)25)26-20(14)28/h2-11,19H,1H2,(H,26,28)(H,27,29)
InChIKeyVOSHETBHVRTKBP-UHFFFAOYSA-N
XLogP5.02
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464778) is N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1S2.
What is the InChIKey of N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is VOSHETBHVRTKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-2-12-7-9-17-15(11-12)19(13-5-3-4-6-16(13)30-17)27-21(29)14-8-10-18(22(23,24)25)26-20(14)28/h2-11,19H,1H2,(H,26,28)(H,27,29).
What are the key properties of N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).