Chemical ID: 6840849

CCOc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
Chemical ID:
6840849
Name [?]:
5-(2-ethoxyphenyl)-3-methylene-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
CCOc1ccccc1C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C19H19N5O2S/c1-3-26-13-8-5-4-7-12(13)16-15(17(20)25)11(2)21-19-22-18(23-24(16)19)14-9-6-10-27-14/h4-10,15-16H,2-3H2,1H3,(H2,20,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,13,2,7,6,22,8,5,21,23,12,9,4,20,11,10,25,18,15,27,14,19,17,16,26,3,24/rA:27cCCOCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s10s15;s16;d17;d15s18;s18;d20;s21;d22;s20s23;s11;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N5O2S
All Atoms:46
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.0919
Area:573.912
Solvation:-4.25592
Coulombic:-58.2664
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.453
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.44
LogP (Chemaxon):1.88

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Descriptor Annotations

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