4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid

HCID 67259092
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Basic information

Standard SMILES
CCOc1cc2c(cc1OC)C(c1ccc(C(=O)O)cc1)=N[C@@H]1CCSC[C@H]21
InChIKey
UXIZVOHYPKZDGA-QZTJIDSGSA-N
Molecular formula
C22H23NO4S
Average molar mass
397.5 g/mol

Names & identifiers

Preferred name
4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid
IUPAC
4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid

Names & synonyms

SCHEMBL2045507UXIZVOHYPKZDGA-QZTJIDSGSA-N4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid

Database identifiers

PubChem CID
67259092

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
93.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
28

Related reactions

46 records
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Compound notes

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