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Chemical ID: 6898291
Chemical ID:
6898291
Name [?]:
N-(4-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H21N3O4S/c1-14(21(27)25-16-6-10-18(30-3)11-7-16)26-13-24-22-20(23(26)28)19(12-31-22)15-4-8-17(29-2)9-5-15/h4-14H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,31,13,25,29,7,11,26,28,8,10,22,15,2,24,6,27,9,21,18,3,17,19,16,5,14,4,20,30,12,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCONCCCCCCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O4S |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3514 |
Area: | 647.61 |
Solvation: | -5.83886 |
Coulombic: | -57.332 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.76 |
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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