Chemical ID: 4159249

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC(C)CC
Chemical ID:
4159249
Name [?]:
sec-butyl 2-[5-oxo-7-(4-propoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC(C)CC
InChi [?]:
InChI=1/C21H24N2O4S/c1-4-10-26-16-8-6-15(7-9-16)17-12-28-20-19(17)21(25)23(13-22-20)11-18(24)27-14(3)5-2/h6-9,12-14H,4-5,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,2,27,7,9,6,10,3,21,12,19,25,8,5,11,22,15,14,16,20,18,23,17,4,24,13/E:(6,7)(8,9)/rA:28cCCCOCCCCCCCCSCCCONCNCCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.4819
Area:634.216
Solvation:-4.37355
Coulombic:-49.1542
Bond Count [?]
All:30
Single:22
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.492
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.69
LogP (Chemaxon):4.0

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Descriptor Annotations

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