Chemical ID: 6883996

CCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
Chemical ID:
6883996
Name [?]:
propyl 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 [?]:
CCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C21H24N2O3S/c1-6-9-26-21(25)14(4)23-11-22-19-18(20(23)24)17(15(5)27-19)16-8-7-12(2)13(3)10-16/h7-8,10-11,14H,6,9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,26,8,19,2,22,21,3,25,10,23,24,7,17,20,16,13,12,14,5,11,9,15,6,4,18/rA:27cCCCOCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s7;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O3S
All Atoms:51
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.4093
Area:605.655
Solvation:-2.7321
Coulombic:-42.6512
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:384.493
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.78
LogP (Chemaxon):4.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue