5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

HCID 209395

ノート反応

データを補完しています。通常は 1 分以内に完了します

部分構造検索類似構造を探す

基本情報

CAS: 19819-15-9
標準SMILES: Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: ULEHMWWQIZHLHN-UHFFFAOYSA-N
分子式: C11H12N2OS
平均分子量: 220.29 g/mol
単同位体質量: 220.067034

名称と識別子

優先名称: 5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
IUPAC: 2-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

名称と別名

5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one5-methyl-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-oneRefChem:537225895-598-019819-15-92-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol2-Methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneNSC153330MFCD00454938MLS0007661772-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

名称をさらに表示

(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl-NSC-1533302-Methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ol[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl-[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-methyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one2-methyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-oneCBMicro_004985

データベース識別子

CAS: 19819-15-9
PubChem CID: 209395
DTXSID: DTXSID10173537
ChEMBL: CHEMBL1569893
EC Number: 895-598-0
Nikkaji: J2.447.169A

物性

構造計算による物性補完中

XLogP: 1.9
極性表面積: 69.7 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 329

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.