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Chemical ID: 6886388
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
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Experimental Annotations
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Descriptor Annotations
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