Chemical ID: 5848314

CC1(Cc2c(cc(c(n2)SCCC(=O)c3ccccc3)C#N)C(=O)C1)C
Chemical ID:
5848314
Name [?]:
7,7-dimethyl-5-oxo-2-(3-oxo-3-phenyl-propyl)sulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILES [?]:
CC1(Cc2c(cc(c(n2)SCCC(=O)c3ccccc3)C#N)C(=O)C1)C
InChi [?]:
InChI=1/C21H20N2O2S/c1-21(2)11-17-16(19(25)12-21)10-15(13-22)20(23-17)26-9-8-18(24)14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,18,17,19,16,20,12,11,6,3,25,21,15,7,5,4,13,23,8,2,22,9,14,24,10/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCNSCCCOCCCCCCCNCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s7;t21;s5;d23;s2s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.398
Area:594.925
Solvation:-3.47509
Coulombic:-25.6919
Bond Count [?]
All:28
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:364.462
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.82
LogP (Chemaxon):3.64

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Descriptor Annotations

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