577960-68-0
N-(2-BROMOPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
NameN-(2-BROMOPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
FormulaC20 H20 Br N3 O2 S2
1Identification
【Name】
N-(2-BROMOPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
【CAS】
【MDL】
MFCD04028559
【English Synonyms】
【Formula】
C20 H20 Br N3 O2 S2
【MolWeight】
478.433
【Inchi】
InChI=1S/C20H20BrN3O2S2/c1-2-24-19(26)17-12-7-3-6-10-15(12)28-18(17)23-20(24)27-11-16(25)22-14-9-5-4-8-13(14)21/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,25)
【InChIKey】
InChIKey=VYOLVJGNVUQMTL-UHFFFAOYSA-N
【SMILES】
CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4Br)CCCC3
【MOL File】
N-(2-BROMOPHENYL)-2-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-(2-BROMOPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE.cml