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

C23H19FN2O3S — CID 87165120

IUPAC5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-16-12-17(6-11-22(16)24)4-5-18-13-19(15-25-14-18)23(27)26-30(3,28)21-9-7-20(29-2)8-10-21/h6-15H,1-3H3
InChIKeyLWGZDINQZHJZPX-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.23
Rot. Bonds3

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

5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165120) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165120
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-16-12-17(6-11-22(16)24)4-5-18-13-19(15-25-14-18)23(27)26-30(3,28)21-9-7-20(29-2)8-10-21/h6-15H,1-3H3
InChIKeyLWGZDINQZHJZPX-UHFFFAOYSA-N
XLogP4.23
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165120) is 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is LWGZDINQZHJZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-16-12-17(6-11-22(16)24)4-5-18-13-19(15-25-14-18)23(27)26-30(3,28)21-9-7-20(29-2)8-10-21/h6-15H,1-3H3.
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).