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Chemical ID: 6875387
Chemical ID:
6875387
Name [?]:
N-(2,4-dimethylphenyl)-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 [?]:
Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4C)C)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-14-5-8-18(9-6-14)21-17(4)30-23-22(21)24(29)27(13-25-23)12-20(28)26-19-10-7-15(2)11-16(19)3/h5-11,13H,12H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,3,7,24,4,6,23,26,18,16,2,25,27,9,5,22,19,8,12,11,13,17,21,15,20,14,10/E:(5,6)(8,9)/rA:30nCCCCCCCCCSCCCONCNCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1445 |
Area: | 634.716 |
Solvation: | -3.72342 |
Coulombic: | -43.231 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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