Chemical ID: 6877151

CCCCOC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
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

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Experimental Annotations

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Descriptor Annotations

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