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Chemical ID: 6335764
Chemical ID:
6335764
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2c(cc3c(n2)CCCC3)C#N
InChi [?]:
InChI=1/C19H19N3OS/c1-13-6-8-16(9-7-13)21-18(23)12-24-19-15(11-20)10-14-4-2-3-5-17(14)22-19/h6-10H,2-5,12H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,3,7,4,6,15,23,11,2,16,14,5,17,9,13,24,8,18,10,12/E:(6,7)(8,9)/rA:24nCCCCCCCNCOCSCCCCCNCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s14;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9323 |
Area: | 558.17 |
Solvation: | -3.02192 |
Coulombic: | -29.4871 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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