Benzo(b)thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-3-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, ethyl ester
Basic information
- CAS
85462-75-5- Standard SMILES
CCOC(=O)c1sc2c(c1OCC(O)CNC(C)C)CCCC2- InChIKey
YAGCAGDJBAFDJR-UHFFFAOYSA-N- Molecular formula
- C17H27NO4S
- Average molar mass
- 341.5 g/mol
- Monoisotopic mass
- 341.16607952
Names & identifiers
- Preferred name
- Benzo(b)thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-3-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, ethyl ester
- IUPAC
- ethyl 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Names & synonyms
BRN 606860785462-75-5Benzo(b)thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-3-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, ethyl esterRefChem:326206DTXSID001005990Ethyl 3-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Database identifiers
- CAS
85462-75-5- PubChem CID
- 55332
- DTXSID
DTXSID001005990
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 380
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Compound notes
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