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Chemical ID: 6319141
Chemical ID:
6319141
Name [?]:
2-(3-bromobenzoyl)amino-N-methyl-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)NC)NC(=O)c3cccc(c3)Br)C1
InChi [?]:
InChI=1/C21H25BrN2O2S/c1-21(2,3)13-8-9-15-16(11-13)27-20(17(15)19(26)23-4)24-18(25)12-6-5-7-14(22)10-12/h5-7,10,13H,8-9,11H2,1-4H3,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,22,21,23,6,7,25,27,20,5,24,8,9,12,18,13,11,2,26,15,17,19,14,10/E:(1,2,3)/rA:27cCCCCCCCCCSCCCONCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25BrN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7683 |
Area: | 616.282 |
Solvation: | -2.63875 |
Coulombic: | -44.9639 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.405 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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