Chemical ID: 6877124

CCC(C(=O)OCC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
Chemical ID:
6877124
Name [?]:
ethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)OCC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H24N2O4S/c1-5-16(21(25)27-7-3)23-12-22-19-18(20(23)24)17(13(4)28-19)14-8-10-15(11-9-14)26-6-2/h8-12,16H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,8,19,2,27,7,21,25,22,24,10,17,20,23,3,16,13,12,14,4,11,9,15,5,26,6,18/E:(8,9)(10,11)/rA:28cCCCCOOCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O4S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.5484
Area:621.273
Solvation:-3.98338
Coulombic:-49.5484
Bond Count [?]
All:30
Single:22
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:400.492
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.25
LogP (Chemaxon):3.66

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Descriptor Annotations

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