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Chemical ID: 7444524
Chemical ID:
7444524
Name [?]:
1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-4-(2-thienyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILES [?]:
CC1(CC2=C(C(CC(=O)N2c3nnc(s3)SCC=C)c4cccs4)C(=O)C1)C
InChi [?]:
InChI=1/C20H21N3O2S3/c1-4-7-27-19-22-21-18(28-19)23-13-10-20(2,3)11-14(24)17(13)12(9-16(23)25)15-6-5-8-26-15/h4-6,8,12H,1,7,9-11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:19,1,28,18,22,21,17,23,7,3,27,6,4,25,20,8,5,11,14,2,12,13,10,26,9,24,16,15/E:(2,3)/rA:28cCCCCCCCCONCNNCSSCCCCCCCSCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s4s8;s10;d11;s12;d13;s11s14;s14;s16;s17;d18;s6;d20;s21;d22;s20s23;s5;d25;s2s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2S3 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2127 |
Area: | 617.833 |
Solvation: | -3.2331 |
Coulombic: | -30.502 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.598 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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