Chemical ID: 6883994

CCC(C)OC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
Chemical ID:
6883994
Name [?]:
sec-butyl 2-[7-(3,4-dimethylphenyl)-8-methyl-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(c(s2)C)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H26N2O3S/c1-7-14(4)27-22(26)15(5)24-11-23-20-19(21(24)25)18(16(6)28-20)17-9-8-12(2)13(3)10-17/h8-11,14-15H,7H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,27,4,9,20,2,23,22,26,11,24,25,3,8,18,21,17,14,13,15,6,12,10,16,7,5,19/rA:28cCCCCOCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N2O3S
All Atoms:54
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:12.781
Area:616.817
Solvation:-2.63939
Coulombic:-42.8501
Bond Count [?]
All:30
Single:22
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:398.52
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.24
LogP (Chemaxon):4.91

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