Chemical ID: 6898243

Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)Br
Chemical ID:
6898243
Name [?]:
2-[7-(4-bromophenyl)-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)Br
InChi [?]:
InChI=1/C23H20BrN3O2S/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:30cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCBr/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:C23H20BrN3O2S
All Atoms:50
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.9324
Area:640.387
Solvation:-3.07729
Coulombic:-44.555
Bond Count [?]
All:33
Single:22
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:482.394
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.77
LogP (Chemaxon):5.34

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