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Chemical ID: 6141504
Chemical ID:
6141504
Name [?]:
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)-prop-2-enamide
SMILES [?]:
CC1CCc2c(sc(c2C#N)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)C1
InChi [?]:
InChI=1/C22H24N2O4S/c1-13-5-7-15-16(12-23)22(29-19(15)9-13)24-20(25)8-6-14-10-17(26-2)21(28-4)18(11-14)27-3/h6,8,10-11,13H,5,7,9H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,28,26,3,16,4,15,29,22,18,10,2,17,5,9,21,19,6,13,20,8,11,12,14,23,27,25,7/E:(2,3)(10,11)(17,18)(26,27)/rA:29cCCCCCCSCCCNNCOCCCCCCCCOCOCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;t10;s8;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s19;s27;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.38862 |
Area: | 623.006 |
Solvation: | -7.18653 |
Coulombic: | -45.9275 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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