N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

C23H17F3N2O3S — CID 87164976

IUPACN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyIOYALWFRSOTJOU-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.81
Rot. Bonds3

About N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87164976) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87164976
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyIOYALWFRSOTJOU-UHFFFAOYSA-N
XLogP4.81
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.81
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 N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87164976) is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is IOYALWFRSOTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87164976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).