General Information of the Compound
| Compound ID |
CP0399220
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6,6-dimethyl-3-(methylthio)-1-(3-nitrobenzoyl)-hexahydrobenzo[c]thiophen-4(1H)-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H21NO4S2
|
||||||||||||||||||
| Molecular Weight |
379.503
|
||||||||||||||||||
| Canonical SMILES |
CSC1SC(C2CC(C)(C)CC(=O)C12)C(=O)c1cccc(c1)[N+]([O-])=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H21NO4S2/c1-18(2)8-12-14(13(20)9-18)17(24-3)25-16(12)15(21)10-5-4-6-11(7-10)19(22)23/h4-7,12,14,16-17H,8-9H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
LNPLHXQOMCAECE-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03377, Gamma-aminobutyric acid receptor subunit alpha-1
Protein ID: PT02002, Gamma-aminobutyric acid receptor subunit alpha-5