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[ CAS No. 353269-02-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 353269-02-0
Chemical Structure| 353269-02-0
Chemical Structure| 353269-02-0
Structure of 353269-02-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 353269-02-0 ]

CAS No. :353269-02-0 MDL No. :MFCD01927210
Formula : C9H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MFMSWHJIFIRYNO-UHFFFAOYSA-N
M.W :182.24 Pubchem ID :5061470
Synonyms :

Calculated chemistry of [ 353269-02-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.22
TPSA : 54.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.356 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.0979 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.488 mg/ml ; 0.00268 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 353269-02-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 353269-02-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 353269-02-0 ]

[ 353269-02-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2611-03-2 ]
  • [ 2365-48-2 ]
  • [ 353269-02-0 ]
YieldReaction ConditionsOperation in experiment
78% With triethylamine In pyridine at 0 - 20℃; for 1h; 1.1.3 Synthesis of compound 1.3 To a 100-mL round-bottom flask containing a solution of 2-chlorocyclopent-l-ene-l-carbaldehyde (1.2 g, 9.19 mmol, 1.00 equiv) and methyl 2- sulfanylacetate (1.17 g, 11.02 mmol, 1.20 equiv) in pyridine (10 mL) was added triethylamine (2 mL) dropwise at 0 °C. The resulting solution was stirred for 1 h at room temperature. The reaction was then quenched by the addition of 2 mL of 48% aqueous KOH solution and diluted with 100 mL of water. The resulting solution was extracted with 3 x 100 mL of ethyl acetate. The combined organic layers were washed with brine, dried over anhydrous sodium sulfate and concentrated under vacuum to give 1.3 g (78%) of methyl 4H,5H,6H-cyclopenta[b]thiophene-2- carboxylate as a yellow solid. MS (ES): m/z 183 (M+H)+.
  • 2
  • [ 353269-02-0 ]
  • [ 40133-06-0 ]
YieldReaction ConditionsOperation in experiment
91% With lithium hydroxide In tetrahydrofuran; ethanol; water at 50℃; for 3h; 1.1.4 Synthesis of compound 1.4 To a solution of methyl 4H,5H,6H- cyclopenta[b]thiophene-2-carboxylate (1 g, 5.49 mmol, 1.00 equiv) in a THF/ EtOH / water (10/10/10 mL) mixture was added LiOH (660 mg) at room temperature. The resulting solution was stirred for 3 h at 50 °C in an oil bath and then diluted with 20 mL of water. The pH value of the solution was adjusted to 5 with 2 M aqueous hydrochloric acid. The precipitate was collected by filtration and dried in an oven under reduced pressure to give the desired 4H,5H,6H- cyclopenta[b]thiophene-2-carboxylic acid (0.84 g, 91%) as an off-white solid.
  • 3
  • [ 353269-02-0 ]
  • [ 1312117-74-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux
  • 4
  • [ 353269-02-0 ]
  • [ 1176782-89-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C
  • 5
  • [ 353269-02-0 ]
  • [ 1533421-96-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4: dichloromethane
  • 6
  • [ 353269-02-0 ]
  • [ 1533421-97-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4: dichloromethane 5: diphenylether / 0.5 h / 220 °C / Inert atmosphere
  • 7
  • [ 353269-02-0 ]
  • [ 1521711-12-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4: dichloromethane 5: diphenylether / 0.5 h / 220 °C / Inert atmosphere 6: trichlorophosphate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere
  • 8
  • [ 353269-02-0 ]
  • [ 1533421-98-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4: dichloromethane 5: diphenylether / 0.5 h / 220 °C / Inert atmosphere 6: trichlorophosphate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere 7: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate / toluene / Inert atmosphere; Reflux
  • 9
  • [ 353269-02-0 ]
  • [ 1533421-99-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2.1: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3.1: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4.1: dichloromethane 5.1: diphenylether / 0.5 h / 220 °C / Inert atmosphere 6.1: trichlorophosphate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere 7.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere 7.2: 2 h / 80 °C / Inert atmosphere
  • 10
  • [ 353269-02-0 ]
  • [ 1533422-02-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4: dichloromethane 5: diphenylether / 0.5 h / 220 °C / Inert atmosphere 6: trichlorophosphate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere 7: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate / toluene / Inert atmosphere; Reflux
  • 11
  • [ 353269-02-0 ]
  • [ 1533422-03-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: lithium hydroxide / tetrahydrofuran; ethanol; water / 3 h / 50 °C 2.1: diphenylphosphoranyl azide; triethylamine / Inert atmosphere; Reflux 3.1: trifluoroacetic acid / dichloromethane / 4 h / 0 - 20 °C 4.1: dichloromethane 5.1: diphenylether / 0.5 h / 220 °C / Inert atmosphere 6.1: trichlorophosphate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere 7.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.5 h / 80 °C / Inert atmosphere 7.2: 3 h / 80 °C / Inert atmosphere
  • 12
  • [ 120-92-3 ]
  • [ 353269-02-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / toluene / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / pyridine / 1 h / 0 - 20 °C
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