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

C22H18N2O3S — CID 24953843

IUPAC5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)ccc1O
InChIInChI=1S/C22H18N2O3S/c1-16-12-17(10-11-21(16)25)8-9-18-13-19(15-23-14-18)22(26)24-28(2,27)20-6-4-3-5-7-20/h3-7,10-15,25H,1-2H3/t28-/m0/s1
InChIKeyXVWSOMRAGRJJBY-NDEPHWFRSA-N
MW390.46 g/mol
LogP3.79
Rot. Bonds2

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

5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24953843) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24953843
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)ccc1O
InChIInChI=1S/C22H18N2O3S/c1-16-12-17(10-11-21(16)25)8-9-18-13-19(15-23-14-18)22(26)24-28(2,27)20-6-4-3-5-7-20/h3-7,10-15,25H,1-2H3/t28-/m0/s1
InChIKeyXVWSOMRAGRJJBY-NDEPHWFRSA-N
XLogP3.79
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.79
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

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
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
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165430
(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-phenoxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953134
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24953843) is 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is Cc1cc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)ccc1O.
What is the InChIKey of 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is XVWSOMRAGRJJBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-16-12-17(10-11-21(16)25)8-9-18-13-19(15-23-14-18)22(26)24-28(2,27)20-6-4-3-5-7-20/h3-7,10-15,25H,1-2H3/t28-/m0/s1.
What are the key properties of 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24953843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).