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Chemical ID: 6877094
Chemical ID:
6877094
Name [?]:
2-phenoxyethyl 2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCCOc4ccccc4
InChi [?]:
InChI=1/C24H22N2O5S/c1-2-29-19-10-8-17(9-11-19)20-15-32-23-22(20)24(28)26(16-25-23)14-21(27)31-13-12-30-18-6-4-3-5-7-18/h3-11,15-16H,2,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,28,32,6,8,5,9,25,24,20,11,18,7,27,4,10,21,14,13,15,19,17,22,16,3,26,23,12/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCOCCCCCCCCSCCCONCNCCOOCCOCCCCCC/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;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O5S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8074 |
Area: | 692.971 |
Solvation: | -6.51691 |
Coulombic: | -56.186 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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