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Chemical ID: 4161692
Chemical ID:
4161692
Name [?]:
N-(2,5-dimethylphenyl)-2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cc(ccc4C)C
InChi [?]:
InChI=1/C24H23N3O3S/c1-4-30-18-9-7-17(8-10-18)19-13-31-23-22(19)24(29)27(14-25-23)12-21(28)26-20-11-15(2)5-6-16(20)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,31,30,2,27,28,6,8,5,9,25,20,11,18,26,29,7,4,10,24,21,14,13,15,19,23,17,22,16,3,12/E:(7,8)(9,10)/rA:31nCCOCCCCCCCCSCCCONCNCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4656 |
Area: | 659.715 |
Solvation: | -5.02728 |
Coulombic: | -49.9832 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.1 |
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
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