Chemical ID: 6840844

COc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
Chemical ID:
6840844
Name [?]:
5-(2-methoxyphenyl)-3-methylene-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
COc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C18H17N5O2S/c1-10-14(16(19)24)15(11-6-3-4-7-12(11)25-2)23-18(20-10)21-17(22-23)13-8-5-9-26-13/h3-9,14-15H,1H2,2H3,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:12,1,6,5,21,7,4,20,22,11,8,3,19,10,9,24,17,14,26,13,18,16,15,25,2,23/rA:26cCOCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s9s14;s15;d16;d14s17;s17;d19;s20;d21;s19s22;s10;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N5O2S
All Atoms:43
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:9.33168
Area:547.843
Solvation:-4.36439
Coulombic:-58.0143
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:367.426
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.02
LogP (Chemaxon):1.54

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