Chemical ID: 4496003

COc1ccc(cc1OC)C(=O)CSc2c(cc3c(n2)CCCC3)C#N
Chemical ID:
4496003
Name [?]:
2-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
COc1ccc(cc1OC)C(=O)CSc2c(cc3c(n2)CCCC3)C#N
InChi [?]:
InChI=1/C20H20N2O3S/c1-24-18-8-7-14(10-19(18)25-2)17(23)12-26-20-15(11-21)9-13-5-3-4-6-16(13)22-20/h7-10H,3-6,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,21,5,4,17,7,25,13,18,6,16,19,11,3,8,15,26,20,12,2,9,14/rA:26nCOCCCCCCOCCOCSCCCCCNCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s16;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.54811
Area:594.615
Solvation:-6.31727
Coulombic:-30.3311
Bond Count [?]
All:28
Single:20
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:368.45
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.86
LogP (Chemaxon):3.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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