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Chemical ID: 6877215
Chemical ID:
6877215
Name [?]:
N-(2,4-dimethoxyphenyl)-2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H23N3O6S/c1-30-15-6-7-17(19(10-15)32-3)26-21(28)11-27-13-25-23-22(24(27)29)16(12-34-23)14-5-8-18(31-2)20(9-14)33-4/h5-10,12-13H,11H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,34,10,32,26,4,5,27,30,8,14,23,16,25,3,22,6,28,7,29,12,19,18,20,17,11,15,13,21,2,33,9,31,24/rA:34nCOCCCCCCOCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s15s19;d20;s19;d22;s18s23;s22;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O6S |
All Atoms: | 57 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40928 |
Area: | 695.64 |
Solvation: | -8.98171 |
Coulombic: | -70.0388 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 481.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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