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Chemical ID: 6877206
Chemical ID:
6877206
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-phenoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Oc5ccccc5
InChi [?]:
InChI=1/C28H23N3O5S/c1-34-23-13-8-18(14-24(23)35-2)22-16-37-27-26(22)28(33)31(17-29-27)15-25(32)30-19-9-11-21(12-10-19)36-20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,10,35,34,36,33,37,5,26,30,27,29,4,7,21,12,19,6,25,32,28,11,3,8,22,15,14,16,20,24,18,23,17,2,9,31,13/E:(4,5)(6,7)(9,10)(11,12)/rA:37nCOCCCCCCOCCCSCCCONCNCCONCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23N3O5S |
All Atoms: | 60 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.468 |
Area: | 739.04 |
Solvation: | -8.00796 |
Coulombic: | -64.4542 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 513.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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