Chemical ID: 6877146

CCCCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
Chemical ID:
6877146
Name [?]:
pentyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H24N2O5S/c1-4-5-6-9-28-18(24)11-23-13-22-20-19(21(23)25)15(12-29-20)14-7-8-16(26-2)17(10-14)27-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,3,4,21,22,5,25,9,18,11,20,17,23,24,7,14,13,15,12,10,8,16,28,26,6,19/rA:29nCCCCCOCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O5S
All Atoms:53
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.71324
Area:652.506
Solvation:-6.59941
Coulombic:-55.0923
Bond Count [?]
All:31
Single:23
Double:8
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:416.492
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.23
LogP (Chemaxon):3.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue