6-cyano-2,2-dimethyl-4-{1,2-dihydro-2-oxo-4-(1-phenoxythiocarbonyloxy-2-ethoxycarbonylethyl)-1-pyridinyl}-2H-benzo[b]pyran

HCID 21746910

Basic information

Standard SMILES
CCOC(=O)CC(OC(=S)Oc1ccccc1)c1ccn(C2=CC(C)(C)Oc3ccc(C#N)cc32)c(=O)c1
InChIKey
DLIKQRFOPFMWCZ-UHFFFAOYSA-N
Molecular formula
C29H26N2O6S
Average molar mass
530.6 g/mol
Monoisotopic mass
530.15115773

Names & identifiers

Preferred name
6-cyano-2,2-dimethyl-4-{1,2-dihydro-2-oxo-4-(1-phenoxythiocarbonyloxy-2-ethoxycarbonylethyl)-1-pyridinyl}-2H-benzo[b]pyran
IUPAC
ethyl 3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-phenoxycarbothioyloxypropanoate

Names & synonyms

SCHEMBL9299724DLIKQRFOPFMWCZ-UHFFFAOYSA-N6-cyano-2,2-dimethyl-4-{1,2-dihydro-2-oxo-4-(1-phenoxythiocarbonyloxy-2-ethoxycarbonylethyl)-1-pyridinyl}-2H-benzo[b]pyran

Database identifiers

PubChem CID
21746910

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
130 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
10
Heavy atoms
38

Related reactions

3 records

Linked notes

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