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

C21H16N2O2S — CID 70651169

IUPAC1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cccnc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S/c22-13-14-8-9-17(16-6-2-1-5-15(14)16)18-7-3-12-23-19(18)26-21(20(24)25)10-4-11-21/h1-3,5-9,12H,4,10-11H2,(H,24,25)
InChIKeyULIJDSGNNMLPQN-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.87
Rot. Bonds4

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

1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 70651169) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID70651169
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cccnc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S/c22-13-14-8-9-17(16-6-2-1-5-15(14)16)18-7-3-12-23-19(18)26-21(20(24)25)10-4-11-21/h1-3,5-9,12H,4,10-11H2,(H,24,25)
InChIKeyULIJDSGNNMLPQN-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid (CID 70651169) is 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cccnc2SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is ULIJDSGNNMLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c22-13-14-8-9-17(16-6-2-1-5-15(14)16)18-7-3-12-23-19(18)26-21(20(24)25)10-4-11-21/h1-3,5-9,12H,4,10-11H2,(H,24,25).
What are the key properties of 1-[[3-(4-cyanonaphthalen-1-yl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid?
1-[[3-(4-cyanonaphthalen-1-yl)-2-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)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70651169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).