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Chemical ID: 6883265
Chemical ID:
6883265
Name [?]:
N-(4-ethoxyphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O3S/c1-2-28-17-10-8-16(9-11-17)24-20(26)13-25-14-23-21-18(22(25)27)12-19(29-21)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,25,29,6,8,5,9,21,13,15,24,7,4,18,22,11,17,19,16,10,14,12,20,3,23/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCOCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3S |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9048 |
Area: | 631.821 |
Solvation: | -4.89073 |
Coulombic: | -50.6096 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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