Chemical ID: 4157740

Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
Chemical ID:
4157740
Name [?]:
cyclohexyl 2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
InChi [?]:
InChI=1/C22H24N2O3S/c1-14-8-9-16(10-15(14)2)18-12-28-21-20(18)22(26)24(13-23-21)11-19(25)27-17-6-4-3-5-7-17/h8-10,12-13,17H,3-7,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,26,25,27,24,28,3,4,6,19,10,17,2,7,5,23,9,20,13,12,14,18,16,21,15,22,11/E:(4,5)(6,7)/rA:28nCCCCCCCCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.0214
Area:605.691
Solvation:-3.12092
Coulombic:-42.232
Bond Count [?]
All:31
Single:23
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:396.504
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.45
LogP (Chemaxon):4.74

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Descriptor Annotations

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