578001-69-1
N-(3-CHLORO-4-FLUOROPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
NameN-(3-CHLORO-4-FLUOROPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
FormulaC20 H19 Cl F N3 O2 S2
1Identification
【Name】
N-(3-CHLORO-4-FLUOROPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
【CAS】
【MDL】
MFCD04023556
【English Synonyms】
【Formula】
C20 H19 Cl F N3 O2 S2
【MolWeight】
451.972
【Inchi】
InChI=1S/C20H19ClFN3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-11-7-8-14(22)13(21)9-11/h7-9H,2-6,10H2,1H3,(H,23,26)
【InChIKey】
InChIKey=HMQGKZFCRPYXDD-UHFFFAOYSA-N
【SMILES】
CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccc(c(c4)Cl)F)CCCC3
【MOL File】
N-(3-CHLORO-4-FLUORO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-(3-CHLORO-4-FLUOROPHENYL)-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE.cml