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

C21H16N2O2S — CID 54767397

IUPAC1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21/h1-2,4-8,11,13H,3,9-10H2,(H,24,25)
InChIKeyNJWUZYBKQKLKBJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.87
Rot. Bonds4

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

1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 54767397) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID54767397
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21/h1-2,4-8,11,13H,3,9-10H2,(H,24,25)
InChIKeyNJWUZYBKQKLKBJ-UHFFFAOYSA-N
XLogP4.87
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid (CID 54767397) is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is NJWUZYBKQKLKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21/h1-2,4-8,11,13H,3,9-10H2,(H,24,25).
What are the key properties of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 54767397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).