General Information of the Compound
| Compound ID |
CP0466499
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| Compound Name |
4-(5-Ethyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile
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| Structure |
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| Formula |
C20H16N2O2S2
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| Molecular Weight |
380.494
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| Canonical SMILES |
CCC1(OCC(=O)Nc2ccc(cc12)-c1csc(c1)C#N)c1cccs1
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| InChI |
InChI=1S/C20H16N2O2S2/c1-2-20(18-4-3-7-25-18)16-9-13(14-8-15(10-21)26-12-14)5-6-17(16)22-19(23)11-24-20/h3-9,12H,2,11H2,1H3,(H,22,23)
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| InChIKey |
SMNXTWWTMYQOAE-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound