2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C16H14N2O2S — CID 54767228

IUPAC2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H14N2O2S/c1-16(2,15(19)20)21-14-7-8-18-10-13(14)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3,(H,19,20)
InChIKeyIATRELKTSMOMBJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.58
Rot. Bonds4

About 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767228) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767228
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H14N2O2S/c1-16(2,15(19)20)21-14-7-8-18-10-13(14)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3,(H,19,20)
InChIKeyIATRELKTSMOMBJ-UHFFFAOYSA-N
XLogP3.58
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767228) is 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is IATRELKTSMOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-16(2,15(19)20)21-14-7-8-18-10-13(14)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).