[ CAS No. 78756-28-2 ] {[proInfo.proName]}

Name: 78756-28-2|1H-Thieno[3,2-d][1,3]oxazine-2,4-dione|95%
Brand: Ambeed
SKU: A309963
Price: 12.0 USD
Availability: InStock
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3d Animation Molecule Structure of 78756-28-2

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Quality Control of [ 78756-28-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 78756-28-2 ]

SDS Specification

Alternatived Products of [ 78756-28-2 ]

Product Details of [ 78756-28-2 ]

CAS No. :	78756-28-2	MDL No. :	MFCD00106648
Formula :	C₆H₃NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHTTXSWWWSYDRY-UHFFFAOYSA-N
M.W :	169.16	Pubchem ID :	2777552
Synonyms :

Calculated chemistry of [ 78756-28-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.98
TPSA :	91.31 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.22 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.491 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.66 mg/ml ; 0.0039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Safety of [ 78756-28-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 78756-28-2 ]

* 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 [ 78756-28-2 ]

[ 78756-28-2 ] Synthesis Path-Downstream 1~87

1
[ 75-44-5 ]
[ 55341-87-2 ]
[ 78756-28-2 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; toluene; at 20℃; for 2.5h;	General procedure: To a solution of the 5-Aryl-3-amino-2-carboxylic acid (III) (5.28 mmol) in THF (50 mL) a solution of phosgene (6.10 mL, 20 wt% in toluene, 11.6 mmol) was added dropwise over a period of 30 min. The reaction mixture was stirred for 2 h at room temperature, followed by the addition of saturated aqueous solution of NaHCO3 (30 mL) and H2O(50 mL). The resulting mixture was extracted with EtOAc/THF (1:1, 3 x 100 mL). The organic layer was washed with saturated aqueous NaCl (100 mL), dried (MgSO4) and concentrated. The crude material was suspended in a mixture of n-hexane/EtOAc (2:1, 50 mL) heated to 50 C and after cooling to room temperature separated via filtration.

Reference： [1]European Journal of Medicinal Chemistry,1993,vol. 28,p. 769 - 781
[2]European Journal of Medicinal Chemistry,2015,vol. 96,p. 14 - 21

2
[ 2133-40-6 ]
[ 78756-28-2 ]
1-(2-carboxythiophene-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 10789 - 10800

3
[ 56-41-7 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-methyl-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

4
[ 56-41-7 ]
[ 78756-28-2 ]
(S)-2-[(3-aminothiophene-2-carbonyl)amino]propionic acid [ No CAS ]
[ 934602-36-5 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

5
[ 56-41-7 ]
[ 78756-28-2 ]
[ 934602-36-5 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665
[2]Tetrahedron,2007,vol. 63,p. 7538 - 7544

6
[ 338-69-2 ]
[ 78756-28-2 ]
(R)-3,4-dihydro-3-methyl-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

7
[ 72-18-4 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-isopropyl-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

8
[ 56-45-1 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-hydroxymethyl-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

9
[ 72-19-5 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-(1-hydroxyethyl)-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

10
[ 61-90-5 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-isobutyl-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

11
[ 63-68-3 ]
[ 78756-28-2 ]
(S)-3,4-dihydro-3-[2-(methylsulfanyl)ethyl]-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

12
[ 63-91-2 ]
[ 78756-28-2 ]
(S)-3-benzyl-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

13
[ 56-40-6 ]
[ 78756-28-2 ]
3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

14
[ 78756-28-2 ]
[ 71-00-1 ]
(S)-3-((1H-imidazol-5-yl)methyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2662 - 2665

15
[ 78756-28-2 ]
[ 73-22-3 ]
(S)-3-((1H-indol-3-yl)methyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione [ No CAS ]