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

C23H20N2O3S — CID 87164973

IUPAC5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccccc1C#Cc1cncc(C(=O)N=S(C)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H20N2O3S/c1-17-7-6-9-21(13-17)29(3,27)25-23(26)20-14-18(15-24-16-20)11-12-19-8-4-5-10-22(19)28-2/h4-10,13-16H,1-3H3
InChIKeyGXWRFDHJPWTOTG-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.10
Rot. Bonds3

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

5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87164973) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87164973
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccccc1C#Cc1cncc(C(=O)N=S(C)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H20N2O3S/c1-17-7-6-9-21(13-17)29(3,27)25-23(26)20-14-18(15-24-16-20)11-12-19-8-4-5-10-22(19)28-2/h4-10,13-16H,1-3H3
InChIKeyGXWRFDHJPWTOTG-UHFFFAOYSA-N
XLogP4.10
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
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-methoxyphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165066
5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165237
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
5-[2-(3,4-dimethoxyphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165017
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
5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165414
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
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
CID 87165395
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-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide
CID 58486623

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87164973) is 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1ccccc1C#Cc1cncc(C(=O)N=S(C)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is GXWRFDHJPWTOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-17-7-6-9-21(13-17)29(3,27)25-23(26)20-14-18(15-24-16-20)11-12-19-8-4-5-10-22(19)28-2/h4-10,13-16H,1-3H3.
What are the key properties of 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87164973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).