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Chemical ID: 6319318
Chemical ID:
6319318
Name [?]:
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)carbonyl-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-benzamide
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CC(CC3)C(C)(C)C
InChi [?]:
InChI=1/C26H33ClN2O3S/c1-15-13-29(14-16(2)32-15)25(31)22-20-10-9-18(26(3,4)5)12-21(20)33-24(22)28-23(30)17-7-6-8-19(27)11-17/h6-8,11,15-16,18H,9-10,12-14H2,1-5H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,8,31,32,33,21,20,22,28,29,24,26,3,5,2,6,19,27,23,12,13,11,17,15,9,30,25,16,4,18,10,7,14/E:(1,2)(3,4,5)(13,14)(15,16)/rA:33cCCCNCCOCCOCCCSCNCOCCCCCCClCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;s11;d12;s13;d11s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s13;s26;s27;s12s28;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33ClN2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 14.1887 |
Area: | 722.756 |
Solvation: | -3.88023 |
Coulombic: | -49.1825 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 489.071 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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