Chemical ID: 4276999

CC(C)Cc1c2c(nc(c1C#N)SCC(=O)c3ccc(cc3)Cl)CCCC2
Chemical ID:
4276999
Name [?]:
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-isobutyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
CC(C)Cc1c2c(nc(c1C#N)SCC(=O)c3ccc(cc3)Cl)CCCC2
InChi [?]:
InChI=1/C22H23ClN2OS/c1-14(2)11-18-17-5-3-4-6-20(17)25-22(19(18)12-24)27-13-21(26)15-7-9-16(23)10-8-15/h7-10,14H,3-6,11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,26,25,27,24,18,22,19,21,4,11,14,2,17,20,6,5,10,7,15,9,23,12,8,16,13/E:(1,2)(7,8)(9,10)/rA:27nCCCCCCCNCCCNSCCOCCCCCCClCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;t11;s9;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s7;s24;s25;s6s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23ClN2OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.8337
Area:622.626
Solvation:-2.73192
Coulombic:-19.2581
Bond Count [?]
All:29
Single:21
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:398.95
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.9
LogP (Chemaxon):5.91

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Descriptor Annotations

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