59898-69-0 (2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮,4-(4-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo7.4.0.0,2,7trideca-1(9),2(7),5-trien-3-one)

CAS号:
59898-69-0
中文名称:
2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮
英文名称:
4-(4-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo7.4.0.0,2,7trideca-1(9),2(7),5-trien-3-one
分子式:
C17H16N2OS2
分子量:
328.45174

2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮(59898-69-0)名称与标识符

名称

中文别名:
2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮;
英文别名:
3-(4-methylphenyl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;2-MERCAPTO-3-P-TOLYL-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE;3-(4-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(4-methylphenyl)-;3-(4-Methylphenyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;4-(4-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo7.4.0.0,2,7trideca-1(9),2(7),5-trien-3-one;

标识符

MDL:
MFCD01465997
InChIKey:
YIURYXHWOANFKY-UHFFFAOYSA-N
Inchi:
InChI=1S/C17H16N2OS2/c1-10-6-8-11(9-7-10)19-16(20)14-12-4-2-3-5-13(12)22-15(14)18-17(19)21/h6-9H,2-5H2,1H3,(H,18,21)
SMILES:
O=C1C(C2=C(CCCC2)S3)=C3N=C(S)N1C4=CC=C(C)C=C4

2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮(59898-69-0)物化性质

实验特性

  • PSA : 32.34

计算特性

  • 精确分子量 : 328.07058
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 重原子数量 : 22

2-疏基-3-对甲苯-5,6,7,8-四氢-3H-苯并[4,5]噻吩并[2,3-d]嘧啶-4-酮(59898-69-0)安全信息