ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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Names

[ CAS No. ]:
51486-13-6

[ Name ]:
ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[Synonym ]:
hms2886k06

Chemical & Physical Properties

[ Density]:
1.297g/cm3

[ Boiling Point ]:
448.6ºC at 760 mmHg

[ Molecular Formula ]:
C13H18N2O2S2

[ Molecular Weight ]:
298.42400

[ Flash Point ]:
225.1ºC

[ Exact Mass ]:
298.08100

[ PSA ]:
110.69000

[ LogP ]:
3.18370

[ Index of Refraction ]:
1.641

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DL9608500
CHEMICAL NAME :
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl) amino)-, ethyl ester
CAS REGISTRY NUMBER :
51486-13-6
BEILSTEIN REFERENCE NO. :
1433547
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H18-N2-O2-S2
MOLECULAR WEIGHT :
298.45

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - respiratory depression Lungs, Thorax, or Respiration - other changes
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 25,635,1990

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE
  • Methyl isothiocyanate

DownStream

  • (3-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO-[4,5]THIENO[2,3-D]PYRIMIDIN-2-YLSULFANYL)ACETIC ACID

Related Compounds

  • N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(6-{[(benzylcarbamoyl)methyl]sulfanyl}-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
  • 2-[(7-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutyl}-8-oxo-7,8-dihydro[1,3]dioxolo[4,5-g]quinazolin-6-yl)thio]-N-(pyridin-3-ylmethyl)butanamide
  • N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
  • N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
  • N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-({[(2,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
  • N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{6-[({[4-(dimethylamino)phenyl]carbamoyl}methyl)sulfanyl]-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl}butanamide
  • N-(3,4-dimethoxyphenethyl)-4-(6-((2-(4-fluorophenyl)-2-oxoethyl)thio)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)butanamide
  • 4-(6-((2-(4-chlorophenyl)-2-oxoethyl)thio)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)-N-(3,4-dimethoxyphenethyl)butanamide
  • 4-(6-((2-(3,4-dichlorophenyl)-2-oxoethyl)thio)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)-N-(3,4-dimethoxyphenethyl)butanamide
  • N-(3,4-dimethoxyphenethyl)-4-(6-((2-fluorobenzyl)thio)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)butanamide
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