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Chemical ID: 6319171
Chemical ID:
6319171
Name [?]:
2-(2-methylbenzoyl)amino-N,6-ditert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
Cc1ccccc1C(=O)Nc2c(c3c(s2)CC(CC3)C(C)(C)C)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C25H34N2O2S/c1-15-10-8-9-11-17(15)21(28)26-23-20(22(29)27-25(5,6)7)18-13-12-16(24(2,3)4)14-19(18)30-23/h8-11,16H,12-14H2,1-7H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,28,29,30,4,5,3,6,18,19,16,2,17,7,13,14,12,8,24,11,20,27,10,26,9,25,15/E:(2,3,4)(5,6,7)/rA:30cCCCCCCCCONCCCCSCCCCCCCCCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s20;s20;s20;s12;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7907 |
Area: | 647.653 |
Solvation: | -2.40062 |
Coulombic: | -45.7718 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.616 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.47 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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