2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C20H16N2O2S — CID 54767229

IUPAC2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
InChIKeyYYBOLPLTQDKXPM-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.73
Rot. Bonds4

About 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767229) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767229
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
InChIKeyYYBOLPLTQDKXPM-UHFFFAOYSA-N
XLogP4.73
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767229) is 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is YYBOLPLTQDKXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24).
What are the key properties of 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 348.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).