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Chemical ID: 4158427
Chemical ID:
4158427
Name [?]:
2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-acetamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24-17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,4,8,5,7,19,10,17,3,6,23,9,20,13,12,14,18,22,16,21,15,11/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCCCCSCCCONCNCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2291 |
Area: | 598.456 |
Solvation: | -3.73232 |
Coulombic: | -43.9551 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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