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Chemical ID: 6359579
Chemical ID:
6359579
Name [?]:
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-methoxyphenyl)-propanamide
SMILES [?]:
CC1CCc2c(sc(c2C#N)NC(=O)CCc3ccc(cc3)OC)C1
InChi [?]:
InChI=1/C20H22N2O2S/c1-13-3-9-16-17(12-21)20(25-18(16)11-13)22-19(23)10-6-14-4-7-15(24-2)8-5-14/h4-5,7-8,13H,3,6,9-11H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,3,18,22,16,19,21,4,15,25,10,2,17,20,5,9,6,13,8,11,12,14,23,7/E:(4,5)(7,8)/rA:25cCCCCCCSCCCNNCOCCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;t10;s8;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7792 |
Area: | 583.384 |
Solvation: | -3.80538 |
Coulombic: | -31.3725 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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