Chemical ID: 6138987

C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4c(c5c(s4)CCC5)C#N)CCC3
Chemical ID:
6138987
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4c(c5c(s4)CCC5)C#N)CCC3
InChi [?]:
InChI=1/C22H20N4O2S3/c1-2-9-26-21(28)18-13-6-4-8-16(13)31-20(18)25-22(26)29-11-17(27)24-19-14(10-23)12-5-3-7-15(12)30-19/h2H,1,3-9,11H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,30,26,31,24,29,3,27,15,21,8,20,22,9,16,7,19,11,5,13,28,18,12,4,17,6,14,23,10/rA:31nCCCNCOCCCSCNCSCCONCCCCSCCCCNCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d7s10;s11;s4d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s21s25;s20;t27;s9;s29;s8s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N4O2S3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.7236
Area:683.889
Solvation:-3.37366
Coulombic:-47.7762
Bond Count [?]
All:35
Single:26
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:468.618
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.13
LogP (Chemaxon):4.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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