基本情報
- CAS
303177-08-4- 標準SMILES
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccc(OCC)cc32)S1- InChIKey
NTKRQEYZDKMARH-UHFFFAOYSA-N- 分子式
- C26H31NO6S3
- 平均分子量
- 549.7 g/mol
- 単同位体質量
- 549.13135123
名称と識別子
- 優先名称
- Diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 英語名
- diethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 分子式
- C26H31NO6S3
- 分子量
- 549.72
名称と別名
303177-08-4ZINC6631055diethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylateZINC06631055diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateMFCD00658038STK007621AKOS000616307ZINC000006631055ST50222430AG-690/36007008CCOC1=CC2=C(C=C1)N(C(C(=S)C2=C3SC(=C(S3)C(=O)OCC)C(=O)OCC)(C)C)C(=O)C(C)C
名称をさらに表示
1,3-Dithiole-4,5-dicarboxylic acid, 2-[6-ethoxy-2,3-dihydro-2,2-dimethyl-1-(2-methyl-1-oxopropyl)-3-thioxo-4(1H)-quinolinylidene]-, 4,5-diethyl ester
CCOc1ccc2c(c1)C(=C1SC(=C(S1)C(=O)OCC)C(=O)OCC)C(=S)C(N2C(=O)C(C)C)(C)Cdiethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylateDIETHYL2(6ETHOXY1ISOBUTYRYL22DIMETHYL3THIOXO23DIHYDRO4(1H)QUINOLINYLIDENE)13DITHIOLE45DICARBOXYLATEdiethyl2(6ethoxy1isobutyryl22dimethyl3thioxo23dihydroquinolin4(1H)ylidene)13dithiole45dicarboxylateDIETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3SULFANYLIDENEQUINOLIN4YLIDENE)13DITHIOLE45DICARBOXYLATEDIETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3THIOXO23DIHYDROQUINOLIN4(1H)YLIDENE)13DITHIOLE45DICARBOXYLATEethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-thioxo(4-1,2-dihydroqui nolylidene)]-5-(ethoxycarbonyl)-1,3-dithiolene-4-carboxylateETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3THIOXO(412DIHYDROQUINOLYLIDENE))5(ETHOXYCARBONYL)13DITHIOLENE4CARBOXYLATE
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 165 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 9
- 回転可能結合数
- 9
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 954
物理化学的性質
- 沸点
- 675.2 · 675.2±65.0 °C(Predicted)
- 比重(密度)
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- -1.09 · -1.09±0.40(Predicted)
化学と産業
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