General Information of the Compound
| Compound ID |
CP0203465
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| Compound Name |
(E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
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| Structure |
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| Formula |
C33H44O3S
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| Molecular Weight |
520.779
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| Canonical SMILES |
CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
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| InChI |
InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
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| InChIKey |
WRGWXGCPDRRZSK-RELWKKBWSA-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