ChemDB: Chemical Search
Download
Chemical ID: 7308236
Chemical ID:
7308236
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(4-isopropylphenyl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3ccc(cc3)C(C)C)C
InChi [?]:
InChI=1/C19H21N3O2S/c1-11(2)14-5-7-15(8-6-14)21-16(23)9-22-10-20-18-17(19(22)24)12(3)13(4)25-18/h5-8,10-11H,9H2,1-4H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:23,24,1,25,18,20,17,21,12,10,22,2,3,19,16,13,6,5,7,11,15,9,14,8,4/E:(1,2)(5,6)(7,8)/rA:25nCCCSCCCONCNCCONCCCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O2S |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7475 |
Area: | 566.437 |
Solvation: | -3.41347 |
Coulombic: | -42.7166 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.33 |
LogP (Chemaxon): | 3.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|