2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid

C16H16N2O3S — CID 10448460

IUPAC2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O3S/c19-15(13(10-22)8-11-4-2-1-3-5-11)18-14-9-12(16(20)21)6-7-17-14/h1-7,9,13,22H,8,10H2,(H,20,21)(H,17,18,19)
InChIKeyVKTGABDIOFSGEW-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.51
Rot. Bonds6

About 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid

2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid (PubChem CID 10448460) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid
PubChem CID10448460
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O3S/c19-15(13(10-22)8-11-4-2-1-3-5-11)18-14-9-12(16(20)21)6-7-17-14/h1-7,9,13,22H,8,10H2,(H,20,21)(H,17,18,19)
InChIKeyVKTGABDIOFSGEW-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'}

Analyze 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid (CID 10448460) is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid is O=C(O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1.
What is the InChIKey of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid?
The InChIKey is VKTGABDIOFSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(13(10-22)8-11-4-2-1-3-5-11)18-14-9-12(16(20)21)6-7-17-14/h1-7,9,13,22H,8,10H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid?
2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-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 2-[(2-benzyl-3-sulfanylpropanoyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 10448460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).