573669-57-5
2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]-N-(3-FLUORO-4-METHYLPHENYL)ACETAMIDE
Name2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]-N-(3-FLUORO-4-METHYLPHENYL)ACETAMIDE
FormulaC21 H22 F N3 O2 S2
1Identification
【Name】
2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]-N-(3-FLUORO-4-METHYLPHENYL)ACETAMIDE
【CAS】
【MDL】
MFCD04017374
【English Synonyms】
【Formula】
C21 H22 F N3 O2 S2
【MolWeight】
431.554
【Inchi】
InChI=1S/C21H22FN3O2S2/c1-3-25-20(27)18-14-6-4-5-7-16(14)29-19(18)24-21(25)28-11-17(26)23-13-9-8-12(2)15(22)10-13/h8-10H,3-7,11H2,1-2H3,(H,23,26)
【InChIKey】
InChIKey=TVEJCVHDVOFITR-UHFFFAOYSA-N
【SMILES】
CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccc(c(c4)F)C)CCCC3
【MOL File】
2-[(3-ETHYL-4-OXO-3,….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
2-[(3-ETHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]-N-(3-FLUORO-4-METHYLPHENYL)ACETAMIDE.cml