ER59CF8Epl

HCID 9934571

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Basic information

CAS: 197373-42-5
Standard SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIKey: YYHTVXUCKQXZTF-CLJLJLNGSA-N
Molecular formula: C27H39NO4S
Average molar mass: 473.7 g/mol
Monoisotopic mass: 473.2599799

Names & identifiers

Preferred name: ER59CF8Epl
IUPAC: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

Names & synonyms

CHEMBL18219ER59CF8EPL7KH5W24YR4SCHEMBL14904728SCHEMBL30804965BDBM50140283197373-42-5(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine(4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-methoxy-phenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-4-ol1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, (4R,5R)-1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, (4R,5R)-rel-1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, cis-

Show more names

228113-64-23,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, (4R,5R)-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, cis-cis-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine

Database identifiers

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 75.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 33
Formal charge: 0
Complexity: 687

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