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Chemical ID: 6898240
Chemical ID:
6898240
Name [?]:
2-[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(2,4-dimethylphenyl)-propanamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-13-4-9-19(14(2)10-13)26-21(28)15(3)27-12-25-22-20(23(27)29)18(11-30-22)16-5-7-17(24)8-6-16/h4-12,15H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,13,3,25,29,26,28,4,7,22,15,2,6,12,24,27,21,5,18,10,17,19,30,16,9,14,11,20,23/E:(5,6)(7,8)/rA:30cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0081 |
Area: | 644.818 |
Solvation: | -3.1123 |
Coulombic: | -44.8683 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 437.943 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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