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Chemical ID: 4161726
Chemical ID:
4161726
Name [?]:
N-(4-chloro-2-methyl-phenyl)-2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)Cl
InChi [?]:
InChI=1/C23H20ClN3O4S/c1-13-8-15(24)5-6-17(13)26-20(28)10-27-12-25-22-21(23(27)29)16(11-32-22)14-4-7-18(30-2)19(9-14)31-3/h4-9,11-12H,10H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,31,29,23,5,6,24,3,27,11,20,13,2,22,4,19,7,25,26,9,16,15,17,32,14,8,12,10,18,30,28,21/rA:32nCCCCCCCNCOCNCNCCCOCCSCCCCCCOCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92011 |
Area: | 677.524 |
Solvation: | -7.01798 |
Coulombic: | -56.2971 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.941 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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