2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C15H13N3O2S — CID 118902150

IUPAC2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyLNAUKZIMNYTWKQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.97
Rot. Bonds4

About 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 118902150) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID118902150
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyLNAUKZIMNYTWKQ-UHFFFAOYSA-N
XLogP2.97
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 118902150) is 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O.
What is the InChIKey of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LNAUKZIMNYTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 299.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 118902150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).