Benzyl 3-(5-cyano-2-(methylthio)pyrimidin-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-ylcarbamate

HCID 68668331
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Basic information

Standard SMILES
CSc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(NC(=O)OCc4ccccc4)cc23)n1
InChIKey
GKDIKFAXKHOHRO-UHFFFAOYSA-N
Molecular formula
C28H22N6O4S2
Average molar mass
570.6 g/mol

Names & identifiers

Preferred name
Benzyl 3-(5-cyano-2-(methylthio)pyrimidin-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-ylcarbamate
IUPAC
benzyl N-[3-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]carbamate

Names & synonyms

SCHEMBL3503016GKDIKFAXKHOHRO-UHFFFAOYSA-NBenzyl 3-(5-cyano-2-(methylthio)pyrimidin-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-ylcarbamate

Database identifiers

PubChem CID
68668331

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
174 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
8
Heavy atoms
40

Related reactions

4 records
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Compound notes

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