N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide

C23H19FN2O4S — CID 87165021

IUPACN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)cc1OC
InChIInChI=1S/C23H19FN2O4S/c1-29-21-10-9-20(13-22(21)30-2)31(3,28)26-23(27)18-11-17(14-25-15-18)8-7-16-5-4-6-19(24)12-16/h4-6,9-15H,1-3H3
InChIKeyANEUMGCNKPXSBW-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.93
Rot. Bonds4

About N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide

N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165021) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165021
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)cc1OC
InChIInChI=1S/C23H19FN2O4S/c1-29-21-10-9-20(13-22(21)30-2)31(3,28)26-23(27)18-11-17(14-25-15-18)8-7-16-5-4-6-19(24)12-16/h4-6,9-15H,1-3H3
InChIKeyANEUMGCNKPXSBW-UHFFFAOYSA-N
XLogP3.93
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide (CID 87165021) is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(F)c3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is ANEUMGCNKPXSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-29-21-10-9-20(13-22(21)30-2)31(3,28)26-23(27)18-11-17(14-25-15-18)8-7-16-5-4-6-19(24)12-16/h4-6,9-15H,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).