methyl 2-(2-{[3-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-4-oxobutyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Chemical Structure Depiction of
methyl 2-(2-{[3-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-4-oxobutyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamido)benzoate
methyl 2-(2-{[3-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-4-oxobutyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Compound characteristics
Compound ID: | K292-1358 |
Compound Name: | methyl 2-(2-{[3-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-4-oxobutyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamido)benzoate |
Molecular Weight: | 594.67 |
Molecular Formula: | C28 H26 N4 O7 S2 |
Smiles: | COC(c1ccccc1NC(CSC1=Nc2ccsc2C(N1CCCC(NCc1ccc2c(c1)OCO2)=O)=O)=O)=O |
Stereo: | ACHIRAL |
logP: | 2.9138 |
logD: | 2.9055 |
logSw: | -3.5109 |
Hydrogen bond acceptors count: | 13 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 111.98 |
InChI Key: | UVCMXMGFLRYHNT-UHFFFAOYSA-N |