3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide

C14H12F3N3O3S2 — CID 90258716

IUPAC3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
SMILESCCSc1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H12F3N3O3S2/c1-2-24-10-4-3-5-18-11(10)13(22)20-9-6-8(7-19-12(9)21)25(23)14(15,16)17/h3-7H,2H2,1H3,(H,19,21)(H,20,22)
InChIKeyXRQAOHRXYKIGPY-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.76
Rot. Bonds5

About 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide

3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 90258716) has the molecular formula C14H12F3N3O3S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
PubChem CID90258716
Molecular FormulaC14H12F3N3O3S2
Molecular Weight391.40 g/mol
Exact Mass391.03
IUPAC Name3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
SMILESCCSc1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H12F3N3O3S2/c1-2-24-10-4-3-5-18-11(10)13(22)20-9-6-8(7-19-12(9)21)25(23)14(15,16)17/h3-7H,2H2,1H3,(H,19,21)(H,20,22)
InChIKeyXRQAOHRXYKIGPY-UHFFFAOYSA-N
XLogP2.76
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide (CID 90258716) is 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide is CCSc1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The InChIKey is XRQAOHRXYKIGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S2/c1-2-24-10-4-3-5-18-11(10)13(22)20-9-6-8(7-19-12(9)21)25(23)14(15,16)17/h3-7H,2H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90258716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).