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Chemical ID: 6319252
Chemical ID:
6319252
Name [?]:
3-bromo-N-(3-pyrrolidin-1-ylcarbonyl-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-benzamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)N3CCCC3)NC(=O)c4cccc(c4)Br)C1
InChi [?]:
InChI=1/C24H29BrN2O2S/c1-24(2,3)16-9-10-18-19(14-16)30-22(20(18)23(29)27-11-4-5-12-27)26-21(28)15-7-6-8-17(25)13-15/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,25,24,26,6,7,16,19,28,30,23,5,27,8,9,12,21,11,13,2,29,20,15,22,14,10/E:(1,2,3)(4,5)(11,12)/rA:30cCCCCCCCCCSCCCONCCCCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s17;s15s18;s11;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29BrN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8337 |
Area: | 660.451 |
Solvation: | -2.67755 |
Coulombic: | -40.6133 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 489.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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