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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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).