Chemical ID: 6877118

CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OCCOC)C
Chemical ID:
6877118
Name [?]:
2-methoxyethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OCCOC)C
InChi [?]:
InChI=1/C20H22N2O5S/c1-4-26-15-7-5-14(6-8-15)17-13(2)28-19-18(17)20(24)22(12-21-19)11-16(23)27-10-9-25-3/h5-8,12H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,2,6,8,5,9,25,24,20,18,11,7,4,21,10,14,13,15,19,17,22,16,26,3,23,12/E:(5,6)(7,8)/rA:28nCCOCCCCCCCCSCCCONCNCCOOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s25;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O5S
All Atoms:50
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.19153
Area:630.558
Solvation:-6.57243
Coulombic:-54.9164
Bond Count [?]
All:30
Single:22
Double:8
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:402.465
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.75
LogP (Chemaxon):2.14

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Descriptor Annotations

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