Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Basic information
- CAS
371931-63-4- Standard SMILES
COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2- InChIKey
LLNUJWXOLPNQMK-UHFFFAOYSA-N- Molecular formula
- C17H21N3O3S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.13036271
Names & identifiers
- Preferred name
- Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
- IUPAC
- methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Names & synonyms
methyl {[4-cyano-1-(morpholin-4-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetateMethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate371931-63-4MLS000779684CHEMBL1576641DTXSID701331425HMS2786O10STK700094AKOS005607697SMR000419867methyl 2-((4-cyano-1-morpholino-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)acetate(4-Cyano-1-morpholin-4-yl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid methyl ester
Database identifiers
- CAS
371931-63-4- PubChem CID
- 913088
- DTXSID
DTXSID701331425- ChEMBL
CHEMBL1576641
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 489
Experimental & physicochemical properties
Solubility25.6 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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