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Chemical ID: 6898292
Chemical ID:
6898292
Name [?]:
2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(4-methoxyphenyl)-propanamide
SMILES [?]:
Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H23N3O3S/c1-14-5-6-17(11-15(14)2)20-12-31-23-21(20)24(29)27(13-25-23)16(3)22(28)26-18-7-9-19(30-4)10-8-18/h5-13,16H,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,20,31,3,4,25,29,26,28,6,10,17,2,7,19,5,24,27,9,13,21,12,14,18,23,16,22,15,30,11/E:(7,8)(9,10)/rA:31cCCCCCCCCCCSCCCONCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O3S |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7016 |
Area: | 648.661 |
Solvation: | -4.5149 |
Coulombic: | -50.6873 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.95 |
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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