3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid

C21H16N2O2S — CID 1132561

IUPAC3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O
InChIInChI=1S/C21H16N2O2S/c22-14-18-17(15-7-3-1-4-8-15)13-19(16-9-5-2-6-10-16)23-21(18)26-12-11-20(24)25/h1-10,13H,11-12H2,(H,24,25)
InChIKeyJMDNPLKQHAHNSW-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.85
Rot. Bonds6

About 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 1132561) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID1132561
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O
InChIInChI=1S/C21H16N2O2S/c22-14-18-17(15-7-3-1-4-8-15)13-19(16-9-5-2-6-10-16)23-21(18)26-12-11-20(24)25/h1-10,13H,11-12H2,(H,24,25)
InChIKeyJMDNPLKQHAHNSW-UHFFFAOYSA-N
XLogP4.85
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid (CID 1132561) is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O.
What is the InChIKey of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is JMDNPLKQHAHNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c22-14-18-17(15-7-3-1-4-8-15)13-19(16-9-5-2-6-10-16)23-21(18)26-12-11-20(24)25/h1-10,13H,11-12H2,(H,24,25).
What are the key properties of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 360.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 1132561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).