Chemical ID: 3887480

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)c3cccc(c3)OC)c4ccccc4Cl)C
Chemical ID:
3887480
Name [?]:
6-(2-chlorophenyl)-2-[2-(3-methoxyphenyl)-2-oxo-ethyl]-8,9-dimethyl-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1c(sc2c1C(=NCC(=O)N2CC(=O)c3cccc(c3)OC)c4ccccc4Cl)C
InChi [?]:
InChI=1/C24H21ClN2O3S/c1-14-15(2)31-24-22(14)23(18-9-4-5-10-19(18)25)26-12-21(29)27(24)13-20(28)16-7-6-8-17(11-16)30-3/h4-11H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,23,26,27,18,17,19,25,28,21,9,13,2,3,16,20,24,29,14,10,6,7,5,30,8,12,15,11,22,4/rA:31nCCCSCCCNCCONCCOCCCCCCOCCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s7;s24;d25;s26;d27;d24s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21ClN2O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.6931
Area:631.366
Solvation:-5.09105
Coulombic:-39.1382
Bond Count [?]
All:34
Single:23
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:452.954
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.5
LogP (Chemaxon):3.88

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