4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid

C13H16N2O3S — CID 82900694

IUPAC4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCc1ccccn1
InChIInChI=1S/C13H16N2O3S/c16-12(5-4-10-3-1-2-6-14-10)15-7-8-19-9-11(15)13(17)18/h1-3,6,11H,4-5,7-9H2,(H,17,18)
InChIKeyPMDMHGCLLALKPM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.04
Rot. Bonds4

About 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid

4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900694) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
PubChem CID82900694
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCc1ccccn1
InChIInChI=1S/C13H16N2O3S/c16-12(5-4-10-3-1-2-6-14-10)15-7-8-19-9-11(15)13(17)18/h1-3,6,11H,4-5,7-9H2,(H,17,18)
InChIKeyPMDMHGCLLALKPM-UHFFFAOYSA-N
XLogP1.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid (CID 82900694) is 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)CCc1ccccn1.
What is the InChIKey of 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is PMDMHGCLLALKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-12(5-4-10-3-1-2-6-14-10)15-7-8-19-9-11(15)13(17)18/h1-3,6,11H,4-5,7-9H2,(H,17,18).
What are the key properties of 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid?
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).