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

C22H16ClFN2O2S — CID 87165436

IUPACN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(Cl)c3)c2)ccc1F
InChIInChI=1S/C22H16ClFN2O2S/c1-15-10-16(8-9-21(15)24)6-7-17-11-18(14-25-13-17)22(27)26-29(2,28)20-5-3-4-19(23)12-20/h3-5,8-14H,1-2H3
InChIKeyVKMLLMRWEHRIEU-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.88
Rot. Bonds2

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

N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165436) has the molecular formula C22H16ClFN2O2S and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165436
Molecular FormulaC22H16ClFN2O2S
Molecular Weight426.90 g/mol
Exact Mass426.06
IUPAC NameN-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(Cl)c3)c2)ccc1F
InChIInChI=1S/C22H16ClFN2O2S/c1-15-10-16(8-9-21(15)24)6-7-17-11-18(14-25-13-17)22(27)26-29(2,28)20-5-3-4-19(23)12-20/h3-5,8-14H,1-2H3
InChIKeyVKMLLMRWEHRIEU-UHFFFAOYSA-N
XLogP4.88
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (CID 87165436) is N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is Cc1cc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cccc(Cl)c3)c2)ccc1F.
What is the InChIKey of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is VKMLLMRWEHRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S/c1-15-10-16(8-9-21(15)24)6-7-17-11-18(14-25-13-17)22(27)26-29(2,28)20-5-3-4-19(23)12-20/h3-5,8-14H,1-2H3.
What are the key properties of N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 4.88, 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-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).