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Chemical ID: 4160152
Chemical ID:
4160152
Name [?]:
N-(3-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 [?]:
Cc1c(cccc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4
InChi [?]:
InChI=1/C22H18ClN3O2S/c1-13-16(23)9-6-10-17(13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,23,27,26,28,5,25,29,6,4,12,14,2,21,24,7,3,10,20,17,16,18,8,15,9,13,11,19,22/E:(4,5)(7,8)/rA:29nCCCCCCCClNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;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: | C22H18ClN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9649 |
Area: | 621.117 |
Solvation: | -3.563 |
Coulombic: | -44.0336 |
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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