577986-54-0
N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
NameN-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
pro_formulaC22 H19 F6 N3 O2 S2
1Identification
【Name】
N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
【CAS】
【MDL】
MFCD04021861
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C22 H19 F6 N3 O2 S2
【pro_molWeight】
535.531
【Inchi】
InChI=1S/C22H19F6N3O2S2/c1-2-31-19(33)17-14-5-3-4-6-15(14)35-18(17)30-20(31)34-10-16(32)29-13-8-11(21(23,24)25)7-12(9-13)22(26,27)28/h7-9H,2-6,10H2,1H3,(H,29,32)
【InChIKey】
InChIKey=CDRSWQSBXMCQCI-UHFFFAOYSA-N
【SMILES】
CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)CCCC3
【MOL File】
N-[3,5-BIS(TRIFLUORO….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:1
pro_acceptors:5
XLogP3:6.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE.cml