Chemical ID: 6817973

c1ccc(cc1)CCNC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
Chemical ID:
6817973
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-phenethyl-acetamide
SMILES [?]:
c1ccc(cc1)CCNC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
InChi [?]:
InChI=1/C20H21N3OS/c21-13-17-12-16-8-4-5-9-18(16)23-20(17)25-14-19(24)22-11-10-15-6-2-1-3-7-15/h1-3,6-7,12H,4-5,8-11,14H2,(H,22,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,22,21,3,5,23,20,7,8,16,24,12,4,17,15,18,10,14,25,9,19,11,13/E:(2,3)(6,7)/rA:25nCCCCCCCCNCOCSCCCCCN+CCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s15;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N3OS+
All Atoms:47
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-20.8427
Area:595.56
Solvation:-35.7317
Coulombic:-12.3845
Bond Count [?]
All:27
Single:19
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:352.474
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.02
LogP (Chemaxon):3.69

Name Annotations

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Descriptor Annotations

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