CAS No.: 58168-20-0 — Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate (5-氨基-4-氰基-3-(2-乙氧基-2-羧甲基)-2-噻吩甲酸乙酯)

1. Primary Information

English name:	Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate
CAS No.:	58168-20-0
Molecular formula:	C₁₂H₁₄N₂O₄S
Molecular weight:	282.32 g/mol
SMILES:	CCOC(=O)CC1=C(SC(=C1C#N)N)C(=O)OCC
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	5g	95%	44	RT	in stock	-
Kehua Intelligence	25g	95%	136	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 33 0 0 0 0 0 0 0999 V2000 -2.6506 1.6569 0.4765 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -1.6465 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.9382 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -1.0892 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 3.5334 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -0.3428 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -3.3223 -0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -0.0451 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -0.6525 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.2867 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -0.7794 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 0.0272 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.1397 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 2.3402 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -2.1539 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 2.9453 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.1848 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -2.6745 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 2.3028 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -1.5134 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.0559 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -1.3498 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.9658 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 0.3312 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -1.2995 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 3.4092 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 3.7079 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -3.0708 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -3.4665 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -1.8774 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 3.0450 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 1.8168 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 1.5232 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 17 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

4.2 InChI

InChI=1S/C12H14N2O4S/c1-3-17-9(15)5-7-8(6-13)11(14)19-10(7)12(16)18-4-2/h3-5,14H2,1-2H3

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)

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)