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Chemical ID: 6466378
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
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Experimental Annotations
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Descriptor Annotations
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