Chemical ID: 6877178

COc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)OC
Chemical ID:
6877178
Name [?]:
N-(2,5-dimethoxyphenyl)-2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
COc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)OC
InChi [?]:
InChI=1/C24H23N3O6S/c1-30-15-6-8-18(31-2)17(10-15)26-21(28)11-27-13-25-23-22(24(27)29)16(12-34-23)14-5-7-19(32-3)20(9-14)33-4/h5-10,12-13H,11H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,34,32,30,24,4,25,5,28,8,12,21,14,23,3,20,7,6,26,27,10,17,16,18,15,9,13,11,19,2,33,31,29,22/rA:34nCOCCCCCCNCOCNCNCCCOCCSCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;s6;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H23N3O6S
All Atoms:57
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:7.78222
Area:694.088
Solvation:-9.56998
Coulombic:-69.5199
Bond Count [?]
All:37
Single:26
Double:11
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:481.522
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.18
LogP (Chemaxon):2.72

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