4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{3-amino-4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-phenylamino}-4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide (HCID 58729103)

基本情報

標準SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N(C)CCO)c(N)c2)n1
InChIKey: GVUWDEIREODMTC-UHFFFAOYSA-N
分子式: C31H34N6O4S
平均分子量: 586.7 g/mol

名称と識別子

優先名称: 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{3-amino-4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-phenylamino}-4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide
IUPAC: N-[3-[6-[3-amino-4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

名称と別名

SCHEMBL1068689GVUWDEIREODMTC-UHFFFAOYSA-N4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{3-amino-4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-phenylamino}-4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{3-amino-4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-phenylamino}4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide

データベース識別子

PubChem CID: 58729103

物性

構造計算による物性

XLogP: 3.6
極性表面積: 169 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 8
重原子数: 42
形式電荷: 0
複雑度: 1,080

化合物ノート

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