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Chemical ID: 5915824
Chemical ID:
5915824
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]thiophene-2-carboxamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccs3
InChi [?]:
InChI=1/C22H22N2O2S2/c1-2-12-23(22(26)20-11-7-14-28-20)17-21(25)24(16-19-10-6-13-27-19)15-18-8-4-3-5-9-18/h2-11,13-14H,1,12,15-17H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,19,26,11,15,18,25,3,20,27,9,16,5,10,17,24,6,22,4,8,7,23,21,28/E:(4,5)(8,9)/rA:28nCCCNCCONCCCCCCCCCCCCSCOCCCCS/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1887 |
Area: | 584.925 |
Solvation: | -3.43441 |
Coulombic: | -38.9032 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.554 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.01 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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