methyl 2-{2-[3-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamido}benzoate
Chemical Structure Depiction of
methyl 2-{2-[3-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamido}benzoate
methyl 2-{2-[3-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | C241-1321 |
| Compound Name: | methyl 2-{2-[3-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamido}benzoate |
| Molecular Weight: | 564.57 |
| Molecular Formula: | C27 H24 N4 O8 S |
| Smiles: | COC(c1ccccc1NC(CN1C(N(CCC(NCc2ccc3c(c2)OCO3)=O)C(c2c1ccs2)=O)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.8539 |
| logD: | 2.8407 |
| logSw: | -3.4436 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 117.476 |
| InChI Key: | JQISMBPGFBCBCQ-UHFFFAOYSA-N |