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Chemical ID: 6839945
Chemical ID:
6839945
Name [?]:
N-(4-methoxyphenyl)-2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C23H21N3O3S/c1-14-4-6-16(7-5-14)19-12-30-22-20(19)23(28)26(13-24-22)15(2)21(27)25-17-8-10-18(29-3)11-9-17/h4-13,15H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,30,3,7,4,6,24,28,25,27,9,16,2,18,5,23,26,8,12,20,11,13,17,22,15,21,14,29,10/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCCSCCCONCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O3S |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2225 |
Area: | 629.111 |
Solvation: | -4.50527 |
Coulombic: | -50.9316 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.66 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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