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Chemical ID: 4159249
Chemical ID:
4159249
Name [?]:
sec-butyl 2-[5-oxo-7-(4-propoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC(C)CC
InChi [?]:
InChI=1/C21H24N2O4S/c1-4-10-26-16-8-6-15(7-9-16)17-12-28-20-19(17)21(25)23(13-22-20)11-18(24)27-14(3)5-2/h6-9,12-14H,4-5,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,2,27,7,9,6,10,3,21,12,19,25,8,5,11,22,15,14,16,20,18,23,17,4,24,13/E:(6,7)(8,9)/rA:28cCCCOCCCCCCCCSCCCONCNCCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4819 |
Area: | 634.216 |
Solvation: | -4.37355 |
Coulombic: | -49.1542 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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