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Chemical ID: 6898228
Chemical ID:
6898228
Name [?]:
N-(4-ethylphenyl)-2-[7-(2-naphthyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C27H23N3O2S/c1-3-18-8-12-22(13-9-18)29-25(31)17(2)30-16-28-26-24(27(30)32)23(15-33-26)21-11-10-19-6-4-5-7-20(19)14-21/h4-17H,3H2,1-2H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,13,2,29,30,28,31,4,8,26,25,5,7,33,22,15,12,3,27,32,24,6,21,18,10,17,19,16,9,14,11,20,23/E:(8,9)(12,13)/rA:33cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;s27;d28;s29;d30;d27s31;d24s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23N3O2S |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4933 |
Area: | 677.48 |
Solvation: | -3.44373 |
Coulombic: | -45.7543 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.48 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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