3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid

C10H13N3O3S — CID 43352513

IUPAC3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NNc1ccccn1
InChIInChI=1S/C10H13N3O3S/c14-9(7-17-6-4-10(15)16)13-12-8-3-1-2-5-11-8/h1-3,5H,4,6-7H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyKQAVPLXFDMRPNH-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.73
Rot. Bonds7

About 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid (PubChem CID 43352513) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid
PubChem CID43352513
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NNc1ccccn1
InChIInChI=1S/C10H13N3O3S/c14-9(7-17-6-4-10(15)16)13-12-8-3-1-2-5-11-8/h1-3,5H,4,6-7H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyKQAVPLXFDMRPNH-UHFFFAOYSA-N
XLogP0.73
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid (CID 43352513) is 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)NNc1ccccn1.
What is the InChIKey of 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid?
The InChIKey is KQAVPLXFDMRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-9(7-17-6-4-10(15)16)13-12-8-3-1-2-5-11-8/h1-3,5H,4,6-7H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid has a molecular weight of 255.30 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).