Chemical ID: 4160784

CCOc1ccc(cc1OCC)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
Chemical ID:
4160784
Name [?]:
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(3,4-diethoxyphenyl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1OCC)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
InChi [?]:
InChI=1/C22H24N2O3S/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)24-22-17(14-23)16-7-5-6-8-20(16)28-22/h9-13H,3-8H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,25,24,26,23,6,13,5,14,8,27,7,20,19,4,9,21,15,18,28,17,16,3,10,22/rA:28nCCOCCCCCCOCCCCCONCCCCSCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;s20s25;s19;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.89449
Area:626.265
Solvation:-5.76214
Coulombic:-38.8878
Bond Count [?]
All:30
Single:22
Double:7
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:396.504
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.54
LogP (Chemaxon):4.11

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