Chemical ID: 4158427

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4
Chemical ID:
4158427
Name [?]:
2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-acetamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24-17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,4,8,5,7,19,10,17,3,6,23,9,20,13,12,14,18,22,16,21,15,11/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCCCCSCCCONCNCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.2291
Area:598.456
Solvation:-3.73232
Coulombic:-43.9551
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:389.471
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.69
LogP (Chemaxon):4.59

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Descriptor Annotations

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