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

C22H18N2O3S — CID 3165218

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C22H18N2O3S/c1-14(22(25)26)28-21-19(13-23)18(15-8-10-17(27-2)11-9-15)12-20(24-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,25,26)
InChIKeyDGGYASFKJKXFGZ-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.86
Rot. Bonds6

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 3165218) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID3165218
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C22H18N2O3S/c1-14(22(25)26)28-21-19(13-23)18(15-8-10-17(27-2)11-9-15)12-20(24-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,25,26)
InChIKeyDGGYASFKJKXFGZ-UHFFFAOYSA-N
XLogP4.86
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (CID 3165218) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is COc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is DGGYASFKJKXFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14(22(25)26)28-21-19(13-23)18(15-8-10-17(27-2)11-9-15)12-20(24-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,25,26).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 3165218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).