Chemical ID: 6877206

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Oc5ccccc5
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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