6-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-{[3-methylcyclohexylidene]amino}thieno[3,2-b]pyridin-5(4H)-one

HCID 136358481

基本情報

標準SMILES: CC1CCCC(=Nn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3sccc32)C1
InChIKey: AHLNUYRJXSZKHR-UHFFFAOYSA-N
分子式: C21H20N4O4S2
平均分子量: 456.5 g/mol
単同位体質量: 456.09259748

名称と識別子

優先名称: 6-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-{[3-methylcyclohexylidene]amino}thieno[3,2-b]pyridin-5(4H)-one
IUPAC: 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-[(3-methylcyclohexylidene)amino]thieno[3,2-b]pyridin-5-one

名称と別名

SCHEMBL2351144AHLNUYRJXSZKHR-UHFFFAOYSA-N6-(1,1'-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-{[3-methylcyclohexylidene]amino}thieno [3,2-b]pyridin-5(4H)-one6-(1,1'-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-{[3-methylcyclohexylidene]amino}thieno[3,2-b]pyridin-5(4H)-one6-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-{[3-methylcyclohexylidene]amino}thieno[3,2-b]pyridin-5(4H)-one

データベース識別子

PubChem CID: 136358481

物性

構造計算による物性

XLogP: 2.5
極性表面積: 148 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 31
形式電荷: 0
複雑度: 968