General Information of the Compound
| Compound ID |
CP0849837
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| Compound Name |
2-tert-Butyl-6-(4-(dimethylamino)phenyl)-4-(5-(piperidine-1-carbonothioyl)thiophen-2-yl)thiopyrylium Chloride
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| Structure |
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| Formula |
C27H33ClN2S3
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| Molecular Weight |
517.229
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| Canonical SMILES |
CN(C)c1ccc(-c2cc(-c3ccc(C(=S)N4CCCCC4)s3)cc(C(C)(C)C)[s+]2)cc1.[Cl-]
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| InChI |
InChI=1S/C27H33N2S3.ClH/c1-27(2,3)25-18-20(17-24(32-25)19-9-11-21(12-10-19)28(4)5)22-13-14-23(31-22)26(30)29-15-7-6-8-16-29;/h9-14,17-18H,6-8,15-16H2,1-5H3;1H/q+1;/p-1
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| InChIKey |
FFAPJZHLJJPMAQ-UHFFFAOYSA-M
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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