Chemical ID: 6877095

CCC(C)OC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OCC
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

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Descriptor Annotations

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