5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

C21H16N2O3S — CID 24953137

IUPAC5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-27(26,20-5-3-2-4-6-20)23-21(25)18-13-17(14-22-15-18)8-7-16-9-11-19(24)12-10-16/h2-6,9-15,24H,1H3/t27-/m0/s1
InChIKeyVJJNQRQDNMPDEA-MHZLTWQESA-N
MW376.44 g/mol
LogP3.48
Rot. Bonds2

About 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24953137) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24953137
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-27(26,20-5-3-2-4-6-20)23-21(25)18-13-17(14-22-15-18)8-7-16-9-11-19(24)12-10-16/h2-6,9-15,24H,1H3/t27-/m0/s1
InChIKeyVJJNQRQDNMPDEA-MHZLTWQESA-N
XLogP3.48
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 53530431
N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 46908541
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164976
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165040
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165120
5-[2-(3-fluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165213
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165228
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165371

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24953137) is 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)cc2)c1)c1ccccc1.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is VJJNQRQDNMPDEA-MHZLTWQESA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-27(26,20-5-3-2-4-6-20)23-21(25)18-13-17(14-22-15-18)8-7-16-9-11-19(24)12-10-16/h2-6,9-15,24H,1H3/t27-/m0/s1.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24953137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).