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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.64 |
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: |
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* 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.
Yield | Reaction Conditions | Operation 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)+. |
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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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