[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate

C16H16N2O3S — CID 88810028

IUPAC[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate
SMILESCCC(=O)ONC(=O)c1ncccc1SCc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-2-14(19)21-18-16(20)15-13(9-6-10-17-15)22-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyALAQZEYBMZFEGV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.97
Rot. Bonds5

About [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate

[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate (PubChem CID 88810028) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate.

Molecular Properties

Compound Name[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate
PubChem CID88810028
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate
SMILESCCC(=O)ONC(=O)c1ncccc1SCc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-2-14(19)21-18-16(20)15-13(9-6-10-17-15)22-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyALAQZEYBMZFEGV-UHFFFAOYSA-N
XLogP2.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate?
The IUPAC name of [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate (CID 88810028) is [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate.
What is the SMILES notation for [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate?
The canonical SMILES for [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate is CCC(=O)ONC(=O)c1ncccc1SCc1ccccc1.
What is the InChIKey of [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate?
The InChIKey is ALAQZEYBMZFEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-14(19)21-18-16(20)15-13(9-6-10-17-15)22-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate?
[(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate has a molecular weight of 316.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzylsulfanylpyridine-2-carbonyl)amino] propanoate is sourced from PubChem (CID 88810028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).