Chemical ID: 6875342

CCOCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875342
Name [?]:
2-ethoxyethyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-25-9-10-26-16(23)11-22-12-21-19-18(20(22)24)17(14(3)27-19)15-7-5-13(2)6-8-15/h5-8,12H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,20,2,23,25,22,26,4,5,9,11,24,18,21,7,17,14,13,15,12,10,8,16,3,6,19/E:(5,6)(7,8)/rA:27nCCOCCOCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4S
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.1575
Area:613.542
Solvation:-5.181
Coulombic:-48.4831
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:386.466
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.27
LogP (Chemaxon):2.86

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Descriptor Annotations

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