N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide

C22H18N4O3S — CID 87164975

IUPACN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C22H18N4O3S/c1-16(27)25-20-7-5-8-21(13-20)30(2,29)26-22(28)18-12-17(14-23-15-18)9-10-19-6-3-4-11-24-19/h3-8,11-15H,1-2H3,(H,25,27)
InChIKeyYRQVGYZDYWDRRG-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.13
Rot. Bonds3

About N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide

N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide (PubChem CID 87164975) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
PubChem CID87164975
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C22H18N4O3S/c1-16(27)25-20-7-5-8-21(13-20)30(2,29)26-22(28)18-12-17(14-23-15-18)9-10-19-6-3-4-11-24-19/h3-8,11-15H,1-2H3,(H,25,27)
InChIKeyYRQVGYZDYWDRRG-UHFFFAOYSA-N
XLogP3.13
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide 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 N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide (CID 87164975) is N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide is CC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccn3)c2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide?
The InChIKey is YRQVGYZDYWDRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-16(27)25-20-7-5-8-21(13-20)30(2,29)26-22(28)18-12-17(14-23-15-18)9-10-19-6-3-4-11-24-19/h3-8,11-15H,1-2H3,(H,25,27).
What are the key properties of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide?
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 87164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).