5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide

C23H20N2O4S — CID 91091847

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide
SMILESC=S(=O)(NC(=O)c1cncc(C#Cc2cc(OC)cc(OC)c2)c1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c1-28-20-12-17(13-21(14-20)29-2)9-10-18-11-19(16-24-15-18)23(26)25-30(3,27)22-7-5-4-6-8-22/h4-8,11-16H,3H2,1-2H3,(H,25,26,27)
InChIKeyOQENXGUWZSRIAN-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.92
Rot. Bonds5

About 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide

5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide (PubChem CID 91091847) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide
PubChem CID91091847
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide
SMILESC=S(=O)(NC(=O)c1cncc(C#Cc2cc(OC)cc(OC)c2)c1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c1-28-20-12-17(13-21(14-20)29-2)9-10-18-11-19(16-24-15-18)23(26)25-30(3,27)22-7-5-4-6-8-22/h4-8,11-16H,3H2,1-2H3,(H,25,26,27)
InChIKeyOQENXGUWZSRIAN-UHFFFAOYSA-N
XLogP2.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide
CID 91421725
2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
CID 91499816
N-methoxy-1-[5-(2-phenylethynyl)-3-pyridinyl]ethenamine
CID 91482839
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-phenylethynyl)pyridine-3-carboxamide
CID 24952432
5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165237
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
5-[(4-methoxyphenyl)sulfonylamino]-N-phenylpyridine-3-carboxamide
CID 20910442
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea
CID 2822395
5-[2-(2-methoxyphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87164973
5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
CID 24952784

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide (CID 91091847) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide is C=S(=O)(NC(=O)c1cncc(C#Cc2cc(OC)cc(OC)c2)c1)c1ccccc1.
What is the InChIKey of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide?
The InChIKey is OQENXGUWZSRIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-28-20-12-17(13-21(14-20)29-2)9-10-18-11-19(16-24-15-18)23(26)25-30(3,27)22-7-5-4-6-8-22/h4-8,11-16H,3H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 91091847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).