2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidene-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethan-1-one
Chemical Structure Depiction of
2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidene-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethan-1-one
2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidene-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethan-1-one
Compound characteristics
Compound ID: | 4157-0370 |
Compound Name: | 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidene-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethan-1-one |
Molecular Weight: | 634.28 |
Molecular Formula: | C27 H24 Cl N3 O3 S5 |
Smiles: | CCOc1ccc2c(c1)C1=C(C(C)(C)N2C(CSc2nc(CSc3ccc(cc3)[Cl])cc(n2)O)=O)SSC1=S |
Stereo: | ACHIRAL |
logP: | 6.8852 |
logD: | 6.5819 |
logSw: | -5.9911 |
Hydrogen bond acceptors count: | 12 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 55.806 |
InChI Key: | WNFHLELYIVXBPG-UHFFFAOYSA-N |