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Chemical ID: 4160784
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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