2-{2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-
基本情報
- CAS
335397-59-6- 標準SMILES
CCOC(=O)c1c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)sc2c1CCCC2- InChIKey
HYNNIMIUCJEXEN-UHFFFAOYSA-N- 分子式
- C22H25N5O4S3
- 平均分子量
- 519.7 g/mol
名称と識別子
- 優先名称
- 2-{2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-
- IUPAC
- ethyl 2-[[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- ethyl 2-({[(5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 分子式
- C22H25N5O4S3
- 分子量
- 519.66
名称と別名
2-{2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-STK546301AKOS000587580ethyl 2-[[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAG-690/40753490ethyl 2-({[(5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-({[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-(2-((5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-1,3,4-oxadiazol-2-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]-4,5,6,7-tetrahydro-, ethyl ester
データベース識別子
- CAS
335397-59-6
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 199 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 11
- 回転可能結合数
- 10
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 697
関連反応
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