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Chemical ID: 6319180
Chemical ID:
6319180
Name [?]:
2-(2-chlorobenzoyl)amino-N,6-ditert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)NC(C)(C)C)NC(=O)c3ccccc3Cl)C1
InChi [?]:
InChI=1/C24H31ClN2O2S/c1-23(2,3)14-11-12-16-18(13-14)30-22(19(16)21(29)27-24(4,5)6)26-20(28)15-9-7-8-10-17(15)25/h7-10,14H,11-13H2,1-6H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,19,25,26,24,27,6,7,30,5,23,8,28,9,12,21,13,11,2,16,29,20,15,22,14,10/E:(1,2,3)(4,5,6)/rA:30cCCCCCCCCCSCCCONCCCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s16;s16;s11;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31ClN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5863 |
Area: | 654.987 |
Solvation: | -2.7884 |
Coulombic: | -45.2874 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.034 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.66 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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