3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

HCID 3000437

Notes Reactions

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Basic information

Standard SMILES: CCc1cc(CCc2nc3ccccc3o2)c(=S)[nH]c1C
InChIKey: VRKMJGDGFOBMKJ-UHFFFAOYSA-N
Molecular formula: C17H18N2OS
Average molar mass: 298.4 g/mol

Names & identifiers

Preferred name: 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
IUPAC: 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

Names & synonyms

CHEMBL1728612-Pyridinone derivative 26BDBM2246SCHEMBL9431768VRKMJGDGFOBMKJ-UHFFFAOYSA-N3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1,2-dihydropyridine-2-thioneL 697693L-697,6933-[2-(Benzoxazol-2-yl)-ethyl]-5-ethyl-6-methyl pyridin-2(1H)-thione3-[2-(Benzoxazol-2-yl)ethyl]-5-ethyl-6-methylpyridin-2(1H)-thione3-[2-(Benzoxazol-2-yl)ethyl]-5-ethyl-6-methylpyridine-2(1H)-thione

Database identifiers

PubChem CID: 3000437
ChEMBL: CHEMBL172861
Nikkaji: J535.339D

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 70.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 483

Related reactions

2 records

New reaction record

HRID 1033016As productuspto-grants-1994_05

HRID 2322809As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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