Chemical ID: 4157387

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
Chemical ID:
4157387
Name [?]:
cyclohexyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
InChi [?]:
InChI=1/C21H22N2O4S/c1-26-15-9-7-14(8-10-15)17-12-28-20-19(17)21(25)23(13-22-20)11-18(24)27-16-5-3-2-4-6-16/h7-10,12-13,16H,2-6,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,5,7,4,8,19,10,17,6,3,23,9,20,13,12,14,18,16,21,15,2,22,11/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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:C21H22N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.5708
Area:602.377
Solvation:-4.4886
Coulombic:-48.8587
Bond Count [?]
All:31
Single:23
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:398.476
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.49
LogP (Chemaxon):3.55

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Descriptor Annotations

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