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Chemical ID: 6898256
Chemical ID:
6898256
Name [?]:
2-[7-(4-chlorophenyl)-8-methyl-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(c(s3)C)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H22ClN3O2S/c1-13-5-10-19(14(2)11-13)27-22(29)15(3)28-12-26-23-21(24(28)30)20(16(4)31-23)17-6-8-18(25)9-7-17/h5-12,15H,1-4H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,8,13,24,3,26,30,27,29,4,7,15,2,6,12,22,25,28,5,21,18,10,17,19,31,16,9,14,11,20,23/E:(6,7)(8,9)/rA:31cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s21;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O2S |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5111 |
Area: | 664.312 |
Solvation: | -3.0967 |
Coulombic: | -44.8013 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.969 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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