Chemical ID: 6877144

CC(C)OC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
Chemical ID:
6877144
Name [?]:
isopropyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CC(C)OC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H20N2O5S/c1-11(2)26-16(22)8-21-10-20-18-17(19(21)23)13(9-27-18)12-5-6-14(24-3)15(7-12)25-4/h5-7,9-11H,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,27,25,19,20,23,7,16,9,2,18,15,21,22,5,12,11,13,10,8,6,14,26,24,4,17/E:(1,2)/rA:27nCCCOCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O5S
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.21635
Area:590.546
Solvation:-6.5473
Coulombic:-54.2565
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:388.439
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.19
LogP (Chemaxon):2.47

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Descriptor Annotations

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