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Chemical ID: 6877148
Chemical ID:
6877148
Name [?]:
ethyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCOC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H20N2O5S/c1-5-26-19(23)11(2)21-10-20-17-16(18(21)22)13(9-27-17)12-6-7-14(24-3)15(8-12)25-4/h6-11H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,27,25,2,19,20,23,16,9,6,18,15,21,22,12,11,13,4,10,8,14,5,26,24,3,17/rA:27cCCOCOCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O5S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.55999 |
Area: | 589.456 |
Solvation: | -6.1764 |
Coulombic: | -55.0945 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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