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

C24H21FN2O4S — CID 87165137

IUPACN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1OC
InChIInChI=1S/C24H21FN2O4S/c1-16-11-17(7-9-21(16)25)5-6-18-12-19(15-26-14-18)24(28)27-32(4,29)20-8-10-22(30-2)23(13-20)31-3/h7-15H,1-4H3
InChIKeyKFAFHVYALCVWRF-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.24
Rot. Bonds4

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

N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165137) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165137
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1OC
InChIInChI=1S/C24H21FN2O4S/c1-16-11-17(7-9-21(16)25)5-6-18-12-19(15-26-14-18)24(28)27-32(4,29)20-8-10-22(30-2)23(13-20)31-3/h7-15H,1-4H3
InChIKeyKFAFHVYALCVWRF-UHFFFAOYSA-N
XLogP4.24
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.24
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-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide (CID 87165137) is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)c(C)c3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is KFAFHVYALCVWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-16-11-17(7-9-21(16)25)5-6-18-12-19(15-26-14-18)24(28)27-32(4,29)20-8-10-22(30-2)23(13-20)31-3/h7-15H,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.24, 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-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).