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

C22H17FN2O3S — CID 87165004

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C22H17FN2O3S/c1-28-20-7-4-8-21(13-20)29(2,27)25-22(26)18-11-17(14-24-15-18)10-9-16-5-3-6-19(23)12-16/h3-8,11-15H,1-2H3
InChIKeyWVLDSFXINJBXBQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.93
Rot. Bonds3

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

5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165004) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165004
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C22H17FN2O3S/c1-28-20-7-4-8-21(13-20)29(2,27)25-22(26)18-11-17(14-24-15-18)10-9-16-5-3-6-19(23)12-16/h3-8,11-15H,1-2H3
InChIKeyWVLDSFXINJBXBQ-UHFFFAOYSA-N
XLogP3.93
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.93
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-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165004) is 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)c1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is WVLDSFXINJBXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-28-20-7-4-8-21(13-20)29(2,27)25-22(26)18-11-17(14-24-15-18)10-9-16-5-3-6-19(23)12-16/h3-8,11-15H,1-2H3.
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).