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Chemical ID: 6148009
Chemical ID:
6148009
Name [?]:
N-(3-chloro-4-methyl-phenyl)-2-[7-(2-naphthyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C25H18ClN3O2S/c1-15-6-9-19(11-21(15)26)28-22(30)12-29-14-27-24-23(25(29)31)20(13-32-24)18-8-7-16-4-2-3-5-17(16)10-18/h2-11,13-14H,12H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,28,29,27,30,3,25,24,4,32,6,12,21,14,2,26,31,23,5,20,7,10,17,16,18,8,15,9,13,11,19,22/rA:32nCCCCCCCClNCOCNCNCCCOCCSCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;s26;d27;s28;d29;d26s30;d23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18ClN3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.692 |
Area: | 663.049 |
Solvation: | -3.88426 |
Coulombic: | -44.5071 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 459.948 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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