Chemical ID: 6875340

CCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875340
Name [?]:
propyl 2-[8-methyl-5-oxo-7-(p-tolyl)-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(cc3)C
InChi [?]:
InChI=1/C20H22N2O3S/c1-5-10-25-20(24)13(3)22-11-21-18-17(19(22)23)16(14(4)26-18)15-8-6-12(2)7-9-15/h6-9,11,13H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,8,19,2,22,24,21,25,3,10,23,7,17,20,16,13,12,14,5,11,9,15,6,4,18/E:(6,7)(8,9)/rA:26cCCCOCOCCNCNCCCOCCSCCCCCCCC/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O3S
All Atoms:48
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.9834
Area:587.388
Solvation:-2.70127
Coulombic:-42.899
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:370.466
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.35
LogP (Chemaxon):4.03

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