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Chemical ID: 6898288
Chemical ID:
6898288
Name [?]:
N-(4-methoxyphenyl)-2-(5-oxo-7-phenyl-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)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O3S/c1-14(20(26)24-16-8-10-17(28-2)11-9-16)25-13-23-21-19(22(25)27)18(12-29-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,13,27,26,28,25,29,7,11,8,10,22,15,2,24,6,9,21,18,3,17,19,16,5,14,4,20,12,23/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCONCCCCCCOCNCNCCCOCCSCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3S |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.716 |
Area: | 607.93 |
Solvation: | -4.48222 |
Coulombic: | -51.188 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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