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Chemical ID: 6319108
Chemical ID:
6319108
Name [?]:
N-benzyl-2-(4-bromobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)NCc3ccccc3)NC(=O)c4ccc(cc4)Br)C1
InChi [?]:
InChI=1/C27H29BrN2O2S/c1-27(2,3)19-11-14-21-22(15-19)33-26(30-24(31)18-9-12-20(28)13-10-18)23(21)25(32)29-16-17-7-5-4-6-8-17/h4-10,12-13,19H,11,14-16H2,1-3H3,(H,29,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,19,21,18,22,27,31,6,28,30,7,33,16,17,26,5,29,8,9,12,24,13,11,2,32,15,23,25,14,10/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:33cCCCCCCCCCSCCCONCCCCCCCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s11;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29BrN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.32 |
Area: | 727.823 |
Solvation: | -2.87554 |
Coulombic: | -47.0207 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 525.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 7.24 |
LogP (Chemaxon): | 7.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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