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Chemical ID: 6898204
Chemical ID:
6898204
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(4-ethylphenyl)-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
InChi [?]:
InChI=1/C19H21N3O2S/c1-5-14-6-8-15(9-7-14)21-17(23)12(3)22-10-20-18-16(19(22)24)11(2)13(4)25-18/h6-10,12H,5H2,1-4H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,13,24,2,4,8,5,7,15,21,12,22,3,6,18,10,17,19,16,9,14,11,20,23/E:(6,7)(8,9)/rA:25cCCCCCCCCNCOCCNCNCCCOCCSCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O2S |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3116 |
Area: | 565.039 |
Solvation: | -2.81437 |
Coulombic: | -43.6198 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.35 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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