Basic information
- CAS
627487-22-3- Standard SMILES
COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC- InChIKey
NVEBLKXNXPZVPS-UHFFFAOYSA-N- Molecular formula
- C16H17NO5S
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.08274382
Names & identifiers
- Preferred name
- 7,8-dimethoxy-3-(4-morpholinylcarbonyl)-1H-isothiochromen-1-one
- IUPAC
- 7,8-dimethoxy-3-(morpholine-4-carbonyl)isothiochromen-1-one
- English name
- 7,8-dimethoxy-3-(4-morpholinylcarbonyl)-1H-isothiochromen-1-one
- Molecular formula
- C16H17NO5S
- Molecular weight
- 335.37
Names & synonyms
627487-22-37,8-dimethoxy-3-(4-morpholinylcarbonyl)-1H-isothiochromen-1-oneF1552-01677,8-dimethoxy-3-(morpholine-4-carbonyl)-1H-isothiochromen-1-one7,8-dimethoxy-3-(morpholin-4-ylcarbonyl)-1H-isothiochromen-1-one7,8-dimethoxy-3-(morpholine-4-carbonyl)isothiochromen-1-oneMLS000043591IFLab1_006149CHEMBL1458832HMS1429H11HMS2296J23SMSSF-0041497
Show more names
1H-2-Benzothiopyran-1-one, 7,8-dimethoxy-3-(4-morpholinylcarbonyl)-
STK711869AKOS002186815SMR000020607AF-399/424470407,8-dimethoxy-3-morpholinocarbonyl-1H-2-benzothiin-1-one
Database identifiers
- CAS
627487-22-3- PubChem CID
- 826950
- ChEMBL
CHEMBL1458832
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 589.8 · 589.8±50.0 °C(Predicted)
- Density
- 1.355 · 1.355±0.06 g/cm3(Predicted)
- pka
- -1.46 · -1.46±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…