ChemDB: Chemical Search
Download
Chemical ID: 6883988
Chemical ID:
6883988
Name [?]:
7-(3,4-dimethylphenyl)-8-methyl-4-(3-phenylpropyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)CCCc4ccccc4)C
InChi [?]:
InChI=1/C24H24N2OS/c1-16-11-12-20(14-17(16)2)21-18(3)28-23-22(21)24(27)26(15-25-23)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,28,25,24,26,20,23,27,21,3,4,19,6,17,2,7,10,22,5,9,13,12,14,18,16,15,11/E:(5,6)(8,9)/rA:28nCCCCCCCCCCSCCCONCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;s21;s22;d23;s24;d25;d22s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N2OS |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1612 |
Area: | 618.239 |
Solvation: | -2.29478 |
Coulombic: | -25.0924 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 388.526 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.0 |
LogP (Chemaxon): | 6.0 |
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 |
---|