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

C23H18ClN3O3S — CID 87165342

IUPACN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-16(28)26-21-9-11-22(12-10-21)31(2,30)27-23(29)19-13-18(14-25-15-19)4-3-17-5-7-20(24)8-6-17/h5-15H,1-2H3,(H,26,28)
InChIKeyRFTVDEFHANCRGK-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.39
Rot. Bonds3

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

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165342) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide
PubChem CID87165342
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC NameN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-16(28)26-21-9-11-22(12-10-21)31(2,30)27-23(29)19-13-18(14-25-15-19)4-3-17-5-7-20(24)8-6-17/h5-15H,1-2H3,(H,26,28)
InChIKeyRFTVDEFHANCRGK-UHFFFAOYSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165356
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide
CID 87248743
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248784
5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
CID 24952784
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248568
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
CID 87164975
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
CID 87165395
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165436
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
5-[2-(3,4-dimethoxyphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165017
N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165263

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide (CID 87165342) is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is RFTVDEFHANCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-16(28)26-21-9-11-22(12-10-21)31(2,30)27-23(29)19-13-18(14-25-15-19)4-3-17-5-7-20(24)8-6-17/h5-15H,1-2H3,(H,26,28).
What are the key properties of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide?
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 451.94 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).