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

C24H19F3N2O4S — CID 87164968

IUPACN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1OC
InChIInChI=1S/C24H19F3N2O4S/c1-32-21-11-10-20(13-22(21)33-2)34(3,31)29-23(30)18-12-17(14-28-15-18)5-4-16-6-8-19(9-7-16)24(25,26)27/h6-15H,1-3H3
InChIKeyFCEBKRSHAOUWRA-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.81
Rot. Bonds4

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

N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87164968) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87164968
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC NameN-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1OC
InChIInChI=1S/C24H19F3N2O4S/c1-32-21-11-10-20(13-22(21)33-2)34(3,31)29-23(30)18-12-17(14-28-15-18)5-4-16-6-8-19(9-7-16)24(25,26)27/h6-15H,1-3H3
InChIKeyFCEBKRSHAOUWRA-UHFFFAOYSA-N
XLogP4.81
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.81
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-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87164968) is N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is FCEBKRSHAOUWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-32-21-11-10-20(13-22(21)33-2)34(3,31)29-23(30)18-12-17(14-28-15-18)5-4-16-6-8-19(9-7-16)24(25,26)27/h6-15H,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 4.81, 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-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87164968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).