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

C21H14ClFN2O2S — CID 87164936

IUPACN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2cccc(F)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClFN2O2S/c1-28(27,20-7-3-5-18(22)12-20)25-21(26)17-10-16(13-24-14-17)9-8-15-4-2-6-19(23)11-15/h2-7,10-14H,1H3
InChIKeyKWCAINZPZMPZQV-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.57
Rot. Bonds2

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

N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87164936) has the molecular formula C21H14ClFN2O2S and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87164936
Molecular FormulaC21H14ClFN2O2S
Molecular Weight412.87 g/mol
Exact Mass412.04
IUPAC NameN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2cccc(F)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClFN2O2S/c1-28(27,20-7-3-5-18(22)12-20)25-21(26)17-10-16(13-24-14-17)9-8-15-4-2-6-19(23)11-15/h2-7,10-14H,1H3
InChIKeyKWCAINZPZMPZQV-UHFFFAOYSA-N
XLogP4.57
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N3-[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulfanylidene]-2-(methylthio)nicotinamide
CID 2819888
6-chloro-N-(4-fluorophenyl)sulfonylpyridine-3-carboxamide
CID 57396157
N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
N-(3-chlorophenyl)sulfonyl-N-prop-2-ynyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 15480417
4-Chloro-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carboxamide
CID 21476789
(S)-5-[(2-fluorophenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952433
5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657872
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(3-fluorophenyl)pyridine-3-carboxamide
CID 57658136
N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 57658180
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(2-fluorophenyl)pyridine-3-carboxamide
CID 57658214
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 57658223
N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-5-(3-fluorophenyl)pyridine-3-carboxamide
CID 57658247

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (CID 87164936) is N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2cccc(F)c2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is KWCAINZPZMPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S/c1-28(27,20-7-3-5-18(22)12-20)25-21(26)17-10-16(13-24-14-17)9-8-15-4-2-6-19(23)11-15/h2-7,10-14H,1H3.
What are the key properties of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87164936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).