6-cyano-2,2-dimethyl-4-{1,2-dihydro-2-oxo-4-(1-phenoxythiocarbonyloxy-2-ethoxycarbonylethyl)-1-pyridinyl}-2H-benzo[b]pyran
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
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
3 records
Compound notes
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