Chemical ID: 6773570

Cc1ccc(cc1C)NC(=O)CSc2nc3c(c(n[nH]3)C)c(=N)n2c4ccc(cc4)OC
Chemical ID:
6773570
Name [?]:
N-(3,4-dimethylphenyl)-2-[[5-imino-4-(4-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CSc2nc3c(c(n[nH]3)C)c(=N)n2c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H24N6O2S/c1-13-5-6-16(11-14(13)2)25-19(30)12-32-23-26-22-20(15(3)27-28-22)21(24)29(23)17-7-9-18(31-4)10-8-17/h5-11,24H,12H2,1-4H3,(H,25,30)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,21,32,3,4,26,30,27,29,6,12,2,7,18,5,25,28,10,17,22,16,14,23,9,15,19,20,24,11,31,13/E:(7,8)(9,10)/rA:32nCCCCCCCCNCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s17;d18;s16s19;s18;s17;w22;s14s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N6O2S
All Atoms:56
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:11.508
Area:669.508
Solvation:-5.2297
Coulombic:-60.6231
Bond Count [?]
All:35
Single:24
Double:11
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:448.542
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.63
LogP (Chemaxon):4.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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