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

C23H18BrN3O3S — CID 87165395

IUPACN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Br)c2)c1
InChIInChI=1S/C23H18BrN3O3S/c1-16(28)26-20-7-5-8-21(13-20)31(2,30)27-23(29)19-12-17(14-25-15-19)10-11-18-6-3-4-9-22(18)24/h3-9,12-15H,1-2H3,(H,26,28)
InChIKeyJZDXUSXKBUHQEH-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.50
Rot. Bonds3

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

N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165395) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165395
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC NameN-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Br)c2)c1
InChIInChI=1S/C23H18BrN3O3S/c1-16(28)26-20-7-5-8-21(13-20)31(2,30)27-23(29)19-12-17(14-25-15-19)10-11-18-6-3-4-9-22(18)24/h3-9,12-15H,1-2H3,(H,26,28)
InChIKeyJZDXUSXKBUHQEH-UHFFFAOYSA-N
XLogP4.50
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]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

Related Compounds

N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
CID 87164975
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248568
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide
CID 87165342
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide
CID 87248743
5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87164973
5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
CID 24952784
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
CID 24953135
5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
CID 24953490
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165356

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide (CID 87165395) is N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide is CC(=O)Nc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3Br)c2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is JZDXUSXKBUHQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-16(28)26-20-7-5-8-21(13-20)31(2,30)27-23(29)19-12-17(14-25-15-19)10-11-18-6-3-4-9-22(18)24/h3-9,12-15H,1-2H3,(H,26,28).
What are the key properties of N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide?
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 496.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).