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Chemical ID: 6877209
Chemical ID:
6877209
Name [?]:
2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H23N3O4S/c1-4-15-5-8-17(9-6-15)26-21(28)12-27-14-25-23-22(24(27)29)18(13-32-23)16-7-10-19(30-2)20(11-16)31-3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,32,30,2,4,8,24,5,7,25,28,12,21,14,3,23,6,20,26,27,10,17,16,18,15,9,13,11,19,31,29,22/E:(5,6)(8,9)/rA:32nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;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: | C24H23N3O4S |
All Atoms: | 55 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68879 |
Area: | 671.77 |
Solvation: | -7.10545 |
Coulombic: | -56.4183 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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