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Chemical ID: 6372502
Chemical ID:
6372502
Name [?]:
N,N'-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)benzene-1,3-dicarboxamide
SMILES [?]:
CC1CCc2c(sc(c2C(=O)N)NC(=O)c3cccc(c3)C(=O)Nc4c(c5c(s4)CC(CC5)C)C(=O)N)C1
InChi [?]:
InChI=1/C28H30N4O4S2/c1-13-6-8-17-19(10-13)37-27(21(17)23(29)33)31-25(35)15-4-3-5-16(12-15)26(36)32-28-22(24(30)34)18-9-7-14(2)11-20(18)38-28/h3-5,12-14H,6-11H2,1-2H3,(H2,29,33)(H2,30,34)(H,31,35)(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,34,18,17,19,3,32,4,33,38,30,21,2,31,16,20,5,27,6,28,9,26,10,35,14,22,8,25,12,37,13,24,11,36,15,23,7,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/gE:(1,2)(3,4)/rA:38cCCCCCCSCCCONNCOCCCCCCCONCCCCSCCCCCCONC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s8;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s24;d25;s26;d27;s25s28;s28;s30;s31;s27s32;s31;s26;d35;s35;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N4O4S2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.6042 |
Area: | 791.749 |
Solvation: | -5.18958 |
Coulombic: | -94.4777 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 550.694 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 8 |
XLogP: | 3.05 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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