5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid

C16H16N2O3S — CID 10018645

IUPAC5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O3S/c19-15(13(10-22)6-11-4-2-1-3-5-11)18-14-7-12(16(20)21)8-17-9-14/h1-5,7-9,13,22H,6,10H2,(H,18,19)(H,20,21)
InChIKeyIYTTWDDEBZRBIC-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.51
Rot. Bonds6

About 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid

5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid (PubChem CID 10018645) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid
PubChem CID10018645
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O3S/c19-15(13(10-22)6-11-4-2-1-3-5-11)18-14-7-12(16(20)21)8-17-9-14/h1-5,7-9,13,22H,6,10H2,(H,18,19)(H,20,21)
InChIKeyIYTTWDDEBZRBIC-UHFFFAOYSA-N
XLogP2.51
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid (CID 10018645) is 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid is O=C(O)c1cncc(NC(=O)C(CS)Cc2ccccc2)c1.
What is the InChIKey of 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is IYTTWDDEBZRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(13(10-22)6-11-4-2-1-3-5-11)18-14-7-12(16(20)21)8-17-9-14/h1-5,7-9,13,22H,6,10H2,(H,18,19)(H,20,21).
What are the key properties of 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid?
5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 10018645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).