2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid

C13H13N3O2S — CID 56698478

IUPAC2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ncccc1Nc1ccccn1)C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-9(13(17)18)19-12-10(5-4-8-15-12)16-11-6-2-3-7-14-11/h2-9H,1H3,(H,14,16)(H,17,18)
InChIKeyYAKADAANYRNWDN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.79
Rot. Bonds5

About 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid

2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 56698478) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID56698478
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ncccc1Nc1ccccn1)C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-9(13(17)18)19-12-10(5-4-8-15-12)16-11-6-2-3-7-14-11/h2-9H,1H3,(H,14,16)(H,17,18)
InChIKeyYAKADAANYRNWDN-UHFFFAOYSA-N
XLogP2.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid (CID 56698478) is 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid is CC(Sc1ncccc1Nc1ccccn1)C(=O)O.
What is the InChIKey of 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is YAKADAANYRNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9(13(17)18)19-12-10(5-4-8-15-12)16-11-6-2-3-7-14-11/h2-9H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pyridin-2-ylamino)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 56698478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).