Chemical ID: 6835226

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)C
Chemical ID:
6835226
Name [?]:
7-(4-ethoxyphenyl)-4-(1-methyl-2-oxo-propyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-23-14-7-5-13(6-8-14)15-9-24-17-16(15)18(22)20(10-19-17)11(2)12(3)21/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,24,2,6,8,5,9,11,18,20,22,7,4,10,14,13,15,19,17,23,16,3,12/E:(5,6)(7,8)/rA:24cCCOCCCCCCCCSCCCONCNCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O3S
All Atoms:42
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:9.07568
Area:535.133
Solvation:-4.30265
Coulombic:-36.6153
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:342.413
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.56
LogP (Chemaxon):3.36

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