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Chemical ID: 6877095
Chemical ID:
6877095
Name [?]:
sec-butyl 2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCC(C)OC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H24N2O4S/c1-5-13(3)27-21(25)14(4)23-12-22-19-18(20(23)24)17(11-28-19)15-7-9-16(10-8-15)26-6-2/h7-14H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,4,9,2,27,21,25,22,24,18,11,3,8,20,23,17,14,13,15,6,12,10,16,7,26,5,19/E:(7,8)(9,10)/rA:28cCCCCOCOCCNCNCCCOCCSCCCCCCOCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5555 |
Area: | 619.654 |
Solvation: | -3.9358 |
Coulombic: | -49.8038 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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