Chemical ID: 6897979

CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)C
Chemical ID:
6897979
Name [?]:
2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(p-tolyl)propanamide
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C18H19N3O2S/c1-4-14-9-15-17(24-14)19-10-21(18(15)23)12(3)16(22)20-13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,14,2,20,22,19,23,4,9,21,13,18,3,5,15,6,11,8,17,10,16,12,7/E:(5,6)(7,8)/rA:24cCCCCCCSNCNCOCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19N3O2S
All Atoms:43
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.9143
Area:551.814
Solvation:-2.881
Coulombic:-43.609
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:341.428
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.99
LogP (Chemaxon):3.51

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