585557-26-2
N-(4-SEC-BUTYLPHENYL)-2-[[3-(4-CHLOROPHENYL)-4-OXO-3,5,6,7-TETRAHYDRO-4H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL]ACETAMIDE
NameN-(4-SEC-BUTYLPHENYL)-2-[[3-(4-CHLOROPHENYL)-4-OXO-3,5,6,7-TETRAHYDRO-4H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL]ACETAMIDE
FormulaC27 H26 Cl N3 O2 S2
1Identification
【Name】
N-(4-SEC-BUTYLPHENYL)-2-[[3-(4-CHLOROPHENYL)-4-OXO-3,5,6,7-TETRAHYDRO-4H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL]ACETAMIDE
【CAS】
【MDL】
MFCD03474560
【English Synonyms】
【Formula】
C27 H26 Cl N3 O2 S2
【MolWeight】
524.106
【Inchi】
InChI=1S/C27H26ClN3O2S2/c1-3-16(2)17-7-11-19(12-8-17)29-23(32)15-34-27-30-25-24(21-5-4-6-22(21)35-25)26(33)31(27)20-13-9-18(28)10-14-20/h7-14,16H,3-6,15H2,1-2H3,(H,29,32)
【InChIKey】
InChIKey=IBRJPWLDVFLDJL-UHFFFAOYSA-N
【SMILES】
CCC(C)c1ccc(cc1)NC(=O)CSc2nc3c(c4c(s3)CCC4)c(=O)n2c5ccc(cc5)Cl
【MOL File】
N-(4-SEC-BUTYLPHENYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-(4-SEC-BUTYLPHENYL)-2-[[3-(4-CHLOROPHENYL)-4-OXO-3,5,6,7-TETRAHYDRO-4H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL]ACETAMIDE.cml