Chemical ID: 6839945

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
Chemical ID:
6839945
Name [?]:
N-(4-methoxyphenyl)-2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C23H21N3O3S/c1-14-4-6-16(7-5-14)19-12-30-22-20(19)23(28)26(13-24-22)15(2)21(27)25-17-8-10-18(29-3)11-9-17/h4-13,15H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,30,3,7,4,6,24,28,25,27,9,16,2,18,5,23,26,8,12,20,11,13,17,22,15,21,14,29,10/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCCSCCCONCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N3O3S
All Atoms:51
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.2225
Area:629.111
Solvation:-4.50527
Coulombic:-50.9316
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:419.497
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.66
LogP (Chemaxon):4.48

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