3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid

C22H18N2O2S — CID 53270290

IUPAC3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C22H18N2O2S/c1-15-7-9-16(10-8-15)18-13-20(17-5-3-2-4-6-17)24-22(19(18)14-23)27-12-11-21(25)26/h2-10,13H,11-12H2,1H3,(H,25,26)
InChIKeyMCMJELLHYCJCBS-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.16
Rot. Bonds6

About 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid

3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 53270290) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID53270290
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C22H18N2O2S/c1-15-7-9-16(10-8-15)18-13-20(17-5-3-2-4-6-17)24-22(19(18)14-23)27-12-11-21(25)26/h2-10,13H,11-12H2,1H3,(H,25,26)
InChIKeyMCMJELLHYCJCBS-UHFFFAOYSA-N
XLogP5.16
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.16
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-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (CID 53270290) is 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is Cc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)cc1.
What is the InChIKey of 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is MCMJELLHYCJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-15-7-9-16(10-8-15)18-13-20(17-5-3-2-4-6-17)24-22(19(18)14-23)27-12-11-21(25)26/h2-10,13H,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 374.47 g/mol, XLogP of 5.16, 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-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 53270290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).