618432-12-5
2-[(3-BROMOBENZYL)SULFANYL]-3-(4-CHLOROPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
Name2-[(3-BROMOBENZYL)SULFANYL]-3-(4-CHLOROPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
FormulaC23 H18 Br Cl N2 O S2
1Identification
【Name】
2-[(3-BROMOBENZYL)SULFANYL]-3-(4-CHLOROPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
【CAS】
【MDL】
MFCD03474066
【English Synonyms】
【Formula】
C23 H18 Br Cl N2 O S2
【MolWeight】
517.897
【Inchi】
InChI=1S/C23H18BrClN2OS2/c24-15-5-3-4-14(12-15)13-29-23-26-21-20(18-6-1-2-7-19(18)30-21)22(28)27(23)17-10-8-16(25)9-11-17/h3-5,8-12H,1-2,6-7,13H2
【InChIKey】
InChIKey=RUIANIBPCNDNQW-UHFFFAOYSA-N
【SMILES】
c1cc(cc(c1)Br)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccc(cc5)Cl
【MOL File】
2-[(3-BROMOBENZYL)SU….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[(3-BROMOBENZYL)SULFANYL]-3-(4-CHLOROPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE.cml