CAS No.: 154127-42-1 — (S)-4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide (布林佐胺相关物质A)

1. Primary Information

English name:	(S)-4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
CAS No.:	154127-42-1
Molecular formula:	C₁₀H₁₆N₂O₆S₃
Molecular weight:	356.4 g/mol
SMILES:	COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	240	RT	in stock	-
Kehua Intelligence	50mg	95%	24	RT	in stock	-
Kehua Intelligence	250mg	95%	40	RT	in stock	-
Kehua Intelligence	1g	95%	104	RT	in stock	-
Kehua Intelligence	5g	95%	304	RT	in stock	-
Kehua Intelligence	25g	95%	1040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 38 0 1 0 0 0 0 0999 V2000 0.8364 0.3386 1.4439 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.4947 1.2219 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -0.6711 -0.0721 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 0.7371 -2.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -1.0348 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 1.3004 2.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -1.6047 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -0.7980 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 0.2432 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 1.0137 0.2594 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.7061 -2.2402 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 2.1152 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 1.5734 -1.4575 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9094 0.8440 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.2782 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 1.3242 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.6152 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 0.5438 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -0.1000 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.9651 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -3.0185 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 2.5203 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 2.9187 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 2.4307 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 1.0651 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 2.3992 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 0.9566 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 0.8441 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 0.8028 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 0.4904 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -1.2902 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -1.2535 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -2.3022 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -2.9955 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -3.4559 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -3.3169 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -3.3935 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

4.2 InChI

InChI=1S/C10H16N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5,8,13H,2-4,6H2,1H3,(H2,11,14,15)/t8-/m1/s1

4.3 InChIKey

UHIWBQIWXWWDKT-MRVPVSSYSA-N

4.4 Canonical SMILES

COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O

4.5 Isomeric SMILES

COCCCN1C[C@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)