Chemical ID: 6466378

CCC(C)(C)C1CCc2c(cc(c(n2)SCC(=O)Nc3ccccc3C)C#N)C1
Chemical ID:
6466378
Name [?]:
2-[[3-cyano-6-(1,1-dimethylpropyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(o-tolyl)acetamide
SMILES [?]:
CCC(C)(C)C1CCc2c(cc(c(n2)SCC(=O)Nc3ccccc3C)C#N)C1
InChi [?]:
InChI=1/C24H29N3OS/c1-5-24(3,4)19-10-11-21-17(13-19)12-18(14-25)23(27-21)29-15-22(28)26-20-9-7-6-8-16(20)2/h6-9,12,19H,5,10-11,13,15H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,26,4,5,2,23,22,24,21,7,8,11,29,27,16,25,10,12,6,20,9,17,13,3,28,19,14,18,15/E:(3,4)/rA:29cCCCCCCCCCCCCCNSCCONCCCCCCCCNC/rB:s1;s2;s3;s3;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s12;t27;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H29N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.3597
Area:654.065
Solvation:-2.99196
Coulombic:-31.0415
Bond Count [?]
All:31
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:407.573
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.7
LogP (Chemaxon):5.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue