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Chemical ID: 5817147
Chemical ID:
5817147
Name [?]:
1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-thienyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILES [?]:
C=CCSc1nnc(s1)N2C3=C(C(CC2=O)c4ccsc4)C(=O)CCC3
InChi [?]:
InChI=1/C18H17N3O2S3/c1-2-7-25-18-20-19-17(26-18)21-13-4-3-5-14(22)16(13)12(9-15(21)23)11-6-8-24-10-11/h2,6,8,10,12H,1,3-5,7,9H2
InChi Info:
AuxInfo=1/0/N:1,2,25,26,24,18,3,19,14,21,17,13,11,22,15,12,8,5,7,6,10,23,16,20,4,9/rA:26cCCCSCNNCSNCCCCCOCCCSCCOCCC/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;s13;s10s14;d15;s13;s17;d18;s19;d17s20;s12;d22;s22;s24;s11s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O2S3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1646 |
Area: | 587.323 |
Solvation: | -3.51844 |
Coulombic: | -29.544 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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