3-butyl-6-hydroxy-5-[2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Chemical Structure Depiction of
3-butyl-6-hydroxy-5-[2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
3-butyl-6-hydroxy-5-[2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Compound characteristics
| Compound ID: | D364-2445 |
| Compound Name: | 3-butyl-6-hydroxy-5-[2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| Molecular Weight: | 482.58 |
| Molecular Formula: | C23 H22 N4 O4 S2 |
| Smiles: | CCCCN1C(C(=C(NC1=S)O)C1CC(c2cccc(c2)[N+]([O-])=O)Sc2ccccc2N=1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.278 |
| logD: | -0.8438 |
| logSw: | -4.0009 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 85.74 |
| InChI Key: | YRUIFRMXPDSEBY-IBGZPJMESA-N |