General Information of the Compound
| Compound ID |
CP0543020
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| Compound Name |
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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| Structure |
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| Formula |
C30H33ClN2O4S2
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| Molecular Weight |
585.191
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| Canonical SMILES |
CCCOc1ccc(Cl)cc1CN(CCc1ccc(cc1)S(=O)(=O)NCC#C)C(=O)c1csc2CCCCc12
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| InChI |
InChI=1S/C30H33ClN2O4S2/c1-3-16-32-39(35,36)25-12-9-22(10-13-25)15-17-33(20-23-19-24(31)11-14-28(23)37-18-4-2)30(34)27-21-38-29-8-6-5-7-26(27)29/h1,9-14,19,21,32H,4-8,15-18,20H2,2H3
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| InChIKey |
XAGLSFYLATULEK-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