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Chemical ID: 4201567
Chemical ID:
4201567
Name [?]:
2-(2-chlorobenzoyl)amino-N,N-dimethyl-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)N(C)C)NC(=O)c3ccccc3Cl)C1
InChi [?]:
InChI=1/C22H27ClN2O2S/c1-22(2,3)13-10-11-15-17(12-13)28-20(18(15)21(27)25(4)5)24-19(26)14-8-6-7-9-16(14)23/h6-9,13H,10-12H2,1-5H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,17,23,24,22,25,6,7,28,5,21,8,26,9,12,19,11,13,2,27,18,15,20,14,10/E:(1,2,3)(4,5)/rA:28cCCCCCCCCCSCCCONCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s15;s11;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27ClN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5672 |
Area: | 621.523 |
Solvation: | -2.97088 |
Coulombic: | -40.4288 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.981 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.5 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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