Chemical ID: 6756707

c1cc(ccc1C(=O)CSc2c(c(c3c([nH+]2)CCCC3)c4cc[nH+]cc4)C#N)Cl
Chemical ID:
6756707
Name [?]:
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(1H-pyridin-4-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
c1cc(ccc1C(=O)CSc2c(c(c3c([nH+]2)CCCC3)c4cc[nH+]cc4)C#N)Cl
InChi [?]:
InChI=1/C23H18ClN3OS/c24-17-7-5-15(6-8-17)21(28)14-29-23-19(13-25)22(16-9-11-26-12-10-16)18-3-1-2-4-20(18)27-23/h5-12H,1-4,14H2/p+2
InChi Info:
AuxInfo=1/1/N:19,18,20,17,1,5,2,4,22,26,23,25,27,9,6,21,3,14,12,15,7,13,11,29,28,24,16,8,10/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCOCSCCCCCN+CCCCCCCN+CCCNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s13;s21;d22;s23;d24;d21s25;s12;t27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3OS+2
All Atoms:49
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-78.6247
Area:641.442
Solvation:-94.6608
Coulombic:37.5628
Bond Count [?]
All:32
Single:21
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:421.943
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.61
LogP (Chemaxon):4.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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