基本情報
- CAS
346727-50-2- 標準SMILES
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3- InChIKey
SLIOGDSNJIRMQP-UHFFFAOYSA-N- 分子式
- C21H20Cl2N2O2S2
- 平均分子量
- 467.4 g/mol
名称と識別子
- 優先名称
- 3-allyl-2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-[(3,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- 英語名
- 3-allyl-2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- 分子式
- C21H20Cl2N2O2S2
- 分子量
- 467.43
名称と別名
346727-50-23-allyl-2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one2-[(3,4-dichlorophenyl)methylsulfanyl]-6,6-dimethyl-3-prop-2-enyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-oneOprea1_119426STK831092AKOS0016374245-[(3,4-Dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-oneAK-968/12862095SR-01000465226SR-01000465226-12-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(prop-2-en-1-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one3-allyl-2-((3,4-dichlorobenzyl)thio)-6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
名称をさらに表示
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[(3,4-dichlorophenyl)methyl]thio]-3,5,6,8-tetrahydro-6,6-dimethyl-3-(2-propen-1-yl)-
物性
構造計算による物性
- XLogP
- 5.6
- 極性表面積
- 95.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 690
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