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

C24H22N2O3S — CID 87165237

IUPAC5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(C)c3)c2)c(C)c1
InChIInChI=1S/C24H22N2O3S/c1-17-6-5-7-23(12-17)30(4,28)26-24(27)21-14-19(15-25-16-21)8-9-20-10-11-22(29-3)13-18(20)2/h5-7,10-16H,1-4H3
InChIKeyNWYXXBYNPCWSDT-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.40
Rot. Bonds3

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

5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165237) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165237
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(C)c3)c2)c(C)c1
InChIInChI=1S/C24H22N2O3S/c1-17-6-5-7-23(12-17)30(4,28)26-24(27)21-14-19(15-25-16-21)8-9-20-10-11-22(29-3)13-18(20)2/h5-7,10-16H,1-4H3
InChIKeyNWYXXBYNPCWSDT-UHFFFAOYSA-N
XLogP4.40
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165237) is 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1ccc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(C)c3)c2)c(C)c1.
What is the InChIKey of 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is NWYXXBYNPCWSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-17-6-5-7-23(12-17)30(4,28)26-24(27)21-14-19(15-25-16-21)8-9-20-10-11-22(29-3)13-18(20)2/h5-7,10-16H,1-4H3.
What are the key properties of 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).