5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide

C23H20N2O3S — CID 91421725

IUPAC5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide
SMILESC=S(=O)(NC(=O)c1cncc(C#Cc2cccc(OC)c2)c1)c1ccc(C)cc1
InChIInChI=1S/C23H20N2O3S/c1-17-7-11-22(12-8-17)29(3,27)25-23(26)20-13-19(15-24-16-20)10-9-18-5-4-6-21(14-18)28-2/h4-8,11-16H,3H2,1-2H3,(H,25,26,27)
InChIKeyKDJISCSMQCZQIA-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.22
Rot. Bonds4

About 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide

5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide (PubChem CID 91421725) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide
PubChem CID91421725
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide
SMILESC=S(=O)(NC(=O)c1cncc(C#Cc2cccc(OC)c2)c1)c1ccc(C)cc1
InChIInChI=1S/C23H20N2O3S/c1-17-7-11-22(12-8-17)29(3,27)25-23(26)20-13-19(15-24-16-20)10-9-18-5-4-6-21(14-18)28-2/h4-8,11-16H,3H2,1-2H3,(H,25,26,27)
InChIKeyKDJISCSMQCZQIA-UHFFFAOYSA-N
XLogP3.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide
CID 91091847
2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
CID 91499816
5-[2-(3,4-dimethoxyphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165017
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 101430964
5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165237
5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide
CID 91418546
5-[2-(2-methoxyphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165066
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 162530106
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyridine-3-carboxamide
CID 95053218
5-[(4-acetamidophenyl)sulfonylamino]-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 46345779
5-(3-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 95053221

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide (CID 91421725) is 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide is C=S(=O)(NC(=O)c1cncc(C#Cc2cccc(OC)c2)c1)c1ccc(C)cc1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide?
The InChIKey is KDJISCSMQCZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-17-7-11-22(12-8-17)29(3,27)25-23(26)20-13-19(15-24-16-20)10-9-18-5-4-6-21(14-18)28-2/h4-8,11-16H,3H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide?
5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 91421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).