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Chemical ID: 4701026
Chemical ID:
4701026
Name [?]:
4-methyl-N-[2-[(4-methylbenzoyl)-(2-thienylmethyl)amino]ethyl]-N-(2-thienylmethyl)benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CCN(Cc2cccs2)C(=O)c3ccc(cc3)C)Cc4cccs4
InChi [?]:
InChI=1/C28H28N2O2S2/c1-21-7-11-23(12-8-21)27(31)29(19-25-5-3-17-33-25)15-16-30(20-26-6-4-18-34-26)28(32)24-13-9-22(2)10-14-24/h3-14,17-18H,15-16,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,32,17,31,16,3,7,24,26,4,6,23,27,11,12,33,18,29,14,2,25,5,22,30,15,8,20,10,13,9,21,34,19/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:34nCCCCCCCCONCCNCCCCCSCOCCCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;d23;s24;d25;d22s26;s25;s10;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O2S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7363 |
Area: | 687.174 |
Solvation: | -3.443 |
Coulombic: | -39.4679 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.666 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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