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Chemical ID: 4159232
Chemical ID:
4159232
Name [?]:
N-(4-ethylphenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H21N3O3S/c1-3-15-4-8-17(9-5-15)25-20(27)12-26-14-24-22-21(23(26)28)19(13-30-22)16-6-10-18(29-2)11-7-16/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,4,8,24,28,5,7,25,27,12,21,14,3,23,6,26,20,10,17,16,18,15,9,13,11,19,29,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;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: | 10.8133 |
Area: | 637.93 |
Solvation: | -5.13492 |
Coulombic: | -50.1274 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.6 |
LogP (Chemaxon): | 4.34 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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