6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid

C13H16N2O3S — CID 57248676

IUPAC6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid
SMILESCC1SCCC1CC(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C13H16N2O3S/c1-8-9(4-5-19-8)6-12(16)15-11-3-2-10(7-14-11)13(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyZUGXNCJTPCQDRV-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.25
Rot. Bonds4

About 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid

6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 57248676) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid
PubChem CID57248676
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid
SMILESCC1SCCC1CC(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C13H16N2O3S/c1-8-9(4-5-19-8)6-12(16)15-11-3-2-10(7-14-11)13(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyZUGXNCJTPCQDRV-UHFFFAOYSA-N
XLogP2.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid (CID 57248676) is 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid is CC1SCCC1CC(=O)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is ZUGXNCJTPCQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-9(4-5-19-8)6-12(16)15-11-3-2-10(7-14-11)13(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid?
6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methylthiolan-3-yl)acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 57248676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).