Chemical ID: 7444524

CC1(CC2=C(C(CC(=O)N2c3nnc(s3)SCC=C)c4cccs4)C(=O)C1)C
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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