Chemical ID: 6359579

CC1CCc2c(sc(c2C#N)NC(=O)CCc3ccc(cc3)OC)C1
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

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Descriptor Annotations

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