Chemical ID: 6909509

CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC(C)C
Chemical ID:
6909509
Name [?]:
ethyl 2-[7-(4-isopropoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C19H20N2O4S/c1-4-24-16(22)9-21-11-20-18-17(19(21)23)15(10-26-18)13-5-7-14(8-6-13)25-12(2)3/h5-8,10-12H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,18,22,19,21,6,15,8,24,17,20,14,4,11,10,12,9,7,5,13,3,23,16/E:(2,3)(5,6)(7,8)/rA:26nCCOCOCNCNCCCOCCSCCCCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O4S
All Atoms:46
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.3452
Area:582.634
Solvation:-4.22068
Coulombic:-48.57
Bond Count [?]
All:28
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.439
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.97
LogP (Chemaxon):3.07

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