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Chemical ID: 6883287
Chemical ID:
6883287
Name [?]:
N-(5-chloro-2-methyl-phenyl)-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(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4)Cl
InChi [?]:
InChI=1/C22H18ClN3O2S/c1-13-8-9-16(23)10-17(13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,26,25,27,24,28,3,4,6,11,13,2,20,23,5,7,9,19,16,15,17,29,14,8,12,10,18,21/E:(4,5)(6,7)/rA:29nCCCCCCCNCOCNCNCCCOCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;s19;s23;d24;s25;d26;d23s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3O2S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.943 |
Area: | 623.267 |
Solvation: | -3.6387 |
Coulombic: | -43.8453 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 423.916 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.48 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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