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

C20H16N2O2S — CID 118902128

IUPAC4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESN#Cc1ccc(-c2cnccc2SCCCC(=O)O)c2ccccc12
InChIInChI=1S/C20H16N2O2S/c21-12-14-7-8-17(16-5-2-1-4-15(14)16)18-13-22-10-9-19(18)25-11-3-6-20(23)24/h1-2,4-5,7-10,13H,3,6,11H2,(H,23,24)
InChIKeyPNGHPIHTSRUQQE-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.73
Rot. Bonds6

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

4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid (PubChem CID 118902128) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid
PubChem CID118902128
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESN#Cc1ccc(-c2cnccc2SCCCC(=O)O)c2ccccc12
InChIInChI=1S/C20H16N2O2S/c21-12-14-7-8-17(16-5-2-1-4-15(14)16)18-13-22-10-9-19(18)25-11-3-6-20(23)24/h1-2,4-5,7-10,13H,3,6,11H2,(H,23,24)
InChIKeyPNGHPIHTSRUQQE-UHFFFAOYSA-N
XLogP4.73
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid (CID 118902128) is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid is N#Cc1ccc(-c2cnccc2SCCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is PNGHPIHTSRUQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c21-12-14-7-8-17(16-5-2-1-4-15(14)16)18-13-22-10-9-19(18)25-11-3-6-20(23)24/h1-2,4-5,7-10,13H,3,6,11H2,(H,23,24).
What are the key properties of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid?
4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 348.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 118902128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).