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Chemical ID: 6319156
Chemical ID:
6319156
Name [?]:
N-allyl-2-(2-chlorobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)NCC=C)NC(=O)c3ccccc3Cl)C1
InChi [?]:
InChI=1/C23H27ClN2O2S/c1-5-12-25-21(28)19-16-11-10-14(23(2,3)4)13-18(16)29-22(19)26-20(27)15-8-6-7-9-17(15)24/h5-9,14H,1,10-13H2,2-4H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:18,1,3,4,17,24,25,23,26,6,7,16,29,5,22,8,27,9,12,20,13,11,2,28,15,19,21,14,10/E:(2,3,4)/rA:29cCCCCCCCCCSCCCONCCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;d17;s11;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27ClN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5012 |
Area: | 658.302 |
Solvation: | -2.9563 |
Coulombic: | -46.6414 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.991 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.97 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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