Chemical ID: 5817147

C=CCSc1nnc(s1)N2C3=C(C(CC2=O)c4ccsc4)C(=O)CCC3
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

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Descriptor Annotations

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