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Chemical ID: 6877151
Chemical ID:
6877151
Name [?]:
butyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCCCOC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H24N2O5S/c1-5-6-9-28-21(25)13(2)23-12-22-19-18(20(23)24)15(11-29-19)14-7-8-16(26-3)17(10-14)27-4/h7-8,10-13H,5-6,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,29,27,2,3,21,22,4,25,18,11,8,20,17,23,24,14,13,15,6,12,10,16,7,28,26,5,19/rA:29cCCCCOCOCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O5S |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.93555 |
Area: | 642.331 |
Solvation: | -6.12273 |
Coulombic: | -55.8806 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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