5-[2-(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Chemical Structure Depiction of
5-[2-(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
5-[2-(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Compound characteristics
| Compound ID: | D364-2396 |
| Compound Name: | 5-[2-(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| Molecular Weight: | 439.51 |
| Molecular Formula: | C21 H17 N3 O4 S2 |
| Smiles: | CN1C(C(=C(NC1=S)O)C1CC(c2ccc3c(c2)OCO3)Sc2ccccc2N=1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.8587 |
| logD: | -2.263 |
| logSw: | -3.3502 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 69.261 |
| InChI Key: | HJBFIEIRAGTWHM-KRWDZBQOSA-N |