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Chemical ID: 4159235
Chemical ID:
4159235
Name [?]:
N-(2,3-dimethylphenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H21N3O3S/c1-14-5-4-6-19(15(14)2)25-20(27)11-26-13-24-22-21(23(26)28)18(12-30-22)16-7-9-17(29-3)10-8-16/h4-10,12-13H,11H2,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,8,30,4,3,5,24,28,25,27,12,21,14,2,7,23,26,20,6,10,17,16,18,15,9,13,11,19,29,22/E:(7,8)(9,10)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5811 |
Area: | 628.31 |
Solvation: | -5.12663 |
Coulombic: | -49.7321 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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