3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid

C20H15FN2O3S — CID 142398212

IUPAC3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1=C(SCc2cccc(C(=O)O)c2)NC(O)C(F)=C1c1ccccc1
InChIInChI=1S/C20H15FN2O3S/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/h1-9,18,23-24H,11H2,(H,25,26)
InChIKeyRHHTVUZANMKIMG-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.66
Rot. Bonds5

About 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid (PubChem CID 142398212) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid
PubChem CID142398212
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1=C(SCc2cccc(C(=O)O)c2)NC(O)C(F)=C1c1ccccc1
InChIInChI=1S/C20H15FN2O3S/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/h1-9,18,23-24H,11H2,(H,25,26)
InChIKeyRHHTVUZANMKIMG-UHFFFAOYSA-N
XLogP3.66
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid (CID 142398212) is 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid is N#CC1=C(SCc2cccc(C(=O)O)c2)NC(O)C(F)=C1c1ccccc1.
What is the InChIKey of 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid?
The InChIKey is RHHTVUZANMKIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/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/h1-9,18,23-24H,11H2,(H,25,26).
What are the key properties of 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 142398212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).