Chemical ID: 6886388

CCCOc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CC(CC3)C)C#N
Chemical ID:
6886388
Name [?]:
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-propoxyphenyl)-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CC(CC3)C)C#N
InChi [?]:
InChI=1/C22H24N2O2S/c1-3-12-26-17-8-5-16(6-9-17)7-11-21(25)24-22-19(14-23)18-10-4-15(2)13-20(18)27-22/h5-9,11,15H,3-4,10,12-13H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,23,7,9,11,6,10,24,12,3,21,26,22,8,5,18,17,19,13,16,27,15,14,4,20/E:(5,6)(8,9)/rA:27cCCCOCCCCCCCCCONCCCCSCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;s18s23;s22;s17;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N2O2S
All Atoms:51
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.5901
Area:612.185
Solvation:-3.71452
Coulombic:-33.1331
Bond Count [?]
All:29
Single:21
Double:7
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:380.504
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.34
LogP (Chemaxon):4.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue