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

HCID 209395CAS 19819-15-9

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Grundinformationen

Standard-SMILES: Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: ULEHMWWQIZHLHN-UHFFFAOYSA-N
Summenformel: C11H12N2OS
Durchschnittliche Molmasse: 220,29 g/mol
Monoisotopische Masse: 220,067034

Namen und Bezeichner

Bevorzugter Name: 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

Namen und Synonyme

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

Weitere Namen anzeigen

(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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 69,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 329

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.