Chemical ID: 6877114

CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
Chemical ID:
6877114
Name [?]:
butyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C22H26N2O4S/c1-5-7-12-28-22(26)14(3)24-13-23-20-19(21(24)25)18(15(4)29-20)16-8-10-17(11-9-16)27-6-2/h8-11,13-14H,5-7,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,9,20,2,28,3,22,26,23,25,4,11,8,18,21,24,17,14,13,15,6,12,10,16,7,27,5,19/E:(8,9)(10,11)/rA:29cCCCCOCOCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N2O4S
All Atoms:55
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.38
Area:653.251
Solvation:-3.95128
Coulombic:-49.8728
Bond Count [?]
All:31
Single:23
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:414.519
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.82
LogP (Chemaxon):4.05

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