ChemDB: Chemical Search
Download
Chemical ID: 6875386
Chemical ID:
6875386
Name [?]:
N-(4-ethylphenyl)-2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-4-17-7-11-19(12-8-17)26-20(28)13-27-14-25-23-22(24(27)29)21(16(3)30-23)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,23,2,26,28,4,8,25,29,5,7,12,14,27,21,3,24,6,10,20,17,16,18,15,9,13,11,19,22/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3537 |
Area: | 643.175 |
Solvation: | -3.72568 |
Coulombic: | -43.661 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.06 |
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 |
---|