General Information of the Compound
| Compound ID |
CP0460648
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| Compound Name |
4-Methyl-5-(pyridin-2-ylsulfanylcarbonyl)-1H-pyrrole-3-carboxylic acid tert-butyl ester
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| Structure |
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| Formula |
C16H18N2O3S
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| Molecular Weight |
318.398
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| Canonical SMILES |
Cc1c(c[nH]c1C(=O)Sc1ccccn1)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C16H18N2O3S/c1-10-11(14(19)21-16(2,3)4)9-18-13(10)15(20)22-12-7-5-6-8-17-12/h5-9,18H,1-4H3
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| InChIKey |
PKEBEYXVGBDRQM-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