5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one

HCID 98614

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Basic information

CAS: 14346-24-8
Standard SMILES: O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Molecular formula: C10H10N2OS
Average molar mass: 206.27 g/mol
Monoisotopic mass: 206.05138394

Names & identifiers

Preferred name: 5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
IUPAC: 5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
English name: 5,6,7,8-TETRAHYDRO-[1]-BENZOTHIENO[2,3-D]PYRIMIDIN-4(1H)-ONE
Molecular formula: C10H10N2OS
Molecular weight: 206.26

Names & synonyms

5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2QH62B6VZS5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one8-thia-4,6-diazatricyclo(7.4.0.02,?)trideca-1(9),2(7),5-trien-3-one8-thia-4,6-diazatricyclo[7.4.0.02,?]trideca-1(9),2(7),5-trien-3-oneRefChem:52784214346-24-85,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-olMFCD004636235,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one5,6,7,8-Tetrahydro-3H-benzo[4,5]thieno[2,3-d]-pyrimidin-4-one

Show more names

4-Hydroxy-5,6-tetramethylenethieno[2,3-d]pyrimidine5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one5,6,7,8-tetrahydro-3H-[1]benzothiolo[3,2-e]pyrimidin-4-one3-d)pyrimidin-4(1h)-one,5,6,7,8-tetrahydro-(1)benzothieno(Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-5,6,7,8-Tetrahydro-[1]-benzothieno[2,3-d]pyrimidin-4(H)-onePirimido[4,5-b]benzothiophen-4(3H)-one, 5,6,7,8-tetrahydro-

5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-5,6,7,8-Tetrahydro-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one5,6,7,8-Tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-NSC 153324NSC-153324

Database identifiers

CAS: 14346-24-8
PubChem CID: 98614
DTXSID: DTXSID70162427
ChEMBL: CHEMBL539906
UNII: 2QH62B6VZS
EC Number: 674-841-2
Nikkaji: J715.164K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 292

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 259 · 259-261℃
Boiling point: 439 · 439.0±55.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1.53 · 1.53±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2933599590 · 2933599590
Toxicity: 1 gm/kg · mouse,LD,intraperitoneal,> 1gm/kg (1000mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 420, 1984.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933599590
Toxicity: mouse,LD,intraperitoneal,> 1gm/kg (1000mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 420, 1984.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362