Chemical ID: 6141504

CC1CCc2c(sc(c2C#N)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)C1
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

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Experimental Annotations

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Descriptor Annotations

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