3-(6-(2-mercaptoethyl)-1,3-dimethyl-2,4-dioxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-5-yl)benzonitrile

HCID 86723417
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Basic information

Standard SMILES
Cn1c(=O)c2c(-c3cccc(C#N)c3)n(CCS)cc2n(C)c1=O
InChIKey
CWSINQWZQQPTJI-UHFFFAOYSA-N
Molecular formula
C17H16N4O2S
Average molar mass
340.4 g/mol

Names & identifiers

Preferred name
3-(6-(2-mercaptoethyl)-1,3-dimethyl-2,4-dioxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-5-yl)benzonitrile
IUPAC
3-[1,3-dimethyl-2,4-dioxo-6-(2-sulfanylethyl)pyrrolo[3,4-d]pyrimidin-5-yl]benzonitrile

Names & synonyms

SCHEMBL15794305CWSINQWZQQPTJI-UHFFFAOYSA-N3-(6-(2-mercaptoethyl)-1,3-dimethyl-2,4-dioxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-5-yl)benzonitrile

Database identifiers

PubChem CID
86723417

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
70.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
24

Related reactions

2 records
New reaction record

Linked notes

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