3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

C20H13FN2O3S — CID 135187959

IUPAC3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(SCc2cccc(C(=O)O)c2)[nH]c(=O)c(F)c1-c1ccccc1
InChIInChI=1S/C20H13FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9H,11H2,(H,23,24)(H,25,26)
InChIKeyWLKGARMZDJVPSX-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.04
Rot. Bonds5

About 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135187959) has the molecular formula C20H13FN2O3S and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135187959
Molecular FormulaC20H13FN2O3S
Molecular Weight380.40 g/mol
Exact Mass380.06
IUPAC Name3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(SCc2cccc(C(=O)O)c2)[nH]c(=O)c(F)c1-c1ccccc1
InChIInChI=1S/C20H13FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9H,11H2,(H,23,24)(H,25,26)
InChIKeyWLKGARMZDJVPSX-UHFFFAOYSA-N
XLogP4.04
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 135187959) is 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(SCc2cccc(C(=O)O)c2)[nH]c(=O)c(F)c1-c1ccccc1.
What is the InChIKey of 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is WLKGARMZDJVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3S/c21-17-16(13-6-2-1-3-7-13)15(10-22)19(23-18(17)24)27-11-12-5-4-8-14(9-12)20(25)26/h1-9H,11H2,(H,23,24)(H,25,26).
What are the key properties of 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).