744227-08-5
7-TERT-BUTYL-3-(2,6-DIMETHYL-PHENYL)-2-MERCAPTO-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE
Name7-TERT-BUTYL-3-(2,6-DIMETHYL-PHENYL)-2-MERCAPTO-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE
pro_formulaC22 H26 N2 O S2
1Identification
【Name】
7-TERT-BUTYL-3-(2,6-DIMETHYL-PHENYL)-2-MERCAPTO-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE
【CAS】
【MDL】
MFCD06334594
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C22 H26 N2 O S2
【pro_molWeight】
398.592
【Inchi】
InChI=1S/C22H26N2OS2/c1-12-7-6-8-13(2)18(12)24-20(25)17-15-10-9-14(22(3,4)5)11-16(15)27-19(17)23-21(24)26/h6-8,14H,9-11H2,1-5H3,(H,23,26)
【InChIKey】
InChIKey=VWOHHTQKLNDZRN-UHFFFAOYSA-N
【SMILES】
Cc1cccc(c1n2c(=O)c3c4c(sc3nc2S)CC(CC4)C(C)(C)C)C
【MOL File】
7-TERT-BUTYL-3-(2,6-….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:3
XLogP3:7.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
7-TERT-BUTYL-3-(2,6-DIMETHYL-PHENYL)-2-MERCAPTO-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE.cml