N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide

C21H15ClN2O2S — CID 87248784

IUPACN-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-27(26,20-11-9-19(22)10-12-20)24-21(25)18-13-17(14-23-15-18)8-7-16-5-3-2-4-6-16/h2-6,9-15H,1H3
InChIKeyOUGURZOGMSKIGL-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.43
Rot. Bonds2

About N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide

N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide (PubChem CID 87248784) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
PubChem CID87248784
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC NameN-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-27(26,20-11-9-19(22)10-12-20)24-21(25)18-13-17(14-23-15-18)8-7-16-5-3-2-4-6-16/h2-6,9-15H,1H3
InChIKeyOUGURZOGMSKIGL-UHFFFAOYSA-N
XLogP4.43
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
CID 24953135
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165414
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide
CID 87165302
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 24954548
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165436
5-[2-(2-methoxyphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165066
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide
CID 58486623

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide (CID 87248784) is N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
The InChIKey is OUGURZOGMSKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-27(26,20-11-9-19(22)10-12-20)24-21(25)18-13-17(14-23-15-18)8-7-16-5-3-2-4-6-16/h2-6,9-15H,1H3.
What are the key properties of N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide?
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 87248784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).