264W94   Click here for help

GtoPdb Ligand ID: 6529

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 73.01
Molecular weight 417.2
XLogP 4.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CC)NC(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
Isomeric SMILES CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
InChI InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChI Key CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide
Database Links Click here for help
ChEMBL Ligand CHEMBL332370
GtoPdb PubChem SID 178103143
PubChem CID 9823277
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