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Chemical ID: 6883293
Chemical ID:
6883293
Name [?]:
N-(3,4-dimethylphenyl)-2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-14-9-10-18(11-15(14)2)25-19(27)12-26-13-24-22-21(23(26)28)20(16(3)29-22)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,8,23,27,26,28,25,29,3,4,6,12,14,2,7,21,24,5,10,20,17,16,18,15,9,13,11,19,22/E:(5,6)(7,8)/rA:29nCCCCCCCCNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6154 |
Area: | 614.963 |
Solvation: | -3.75868 |
Coulombic: | -43.3464 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.66 |
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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