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Chemical ID: 6877149
Chemical ID:
6877149
Name [?]:
benzyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H22N2O5S/c1-15(24(28)31-12-16-7-5-4-6-8-16)26-14-25-22-21(23(26)27)18(13-32-22)17-9-10-19(29-2)20(11-17)30-3/h4-11,13-15H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,30,10,9,11,8,12,24,25,28,6,21,14,2,7,23,20,26,27,17,16,18,3,15,13,19,4,31,29,5,22/E:(5,6)(7,8)/rA:32cCCCOOCCCCCCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O5S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3699 |
Area: | 676.317 |
Solvation: | -6.53803 |
Coulombic: | -56.916 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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