CAS No.: 377090-84-1 — SU9516 (SU9516)

1. Primary Information

English name:	SU9516
CAS No.:	377090-84-1
Molecular formula:	C₁₃H₁₁N₃O₂
Molecular weight:	241.24 g/mol
SMILES:	COC1=CC2=C(C=C1)NC(=O)C2=CC3=CN=CN3
Structural class:
Other identifiers:	3-(1-(3H-Imidazol-4-yl)-meth-(Z)-ylidene)-5-methoxy-1,3-dihydro-indol-2-one SU 9516 SU9516

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	440	-20℃	in stock	-
Kehua Intelligence	10mg	99%	800	-20℃	in stock	-
Kehua Intelligence	50mg	99%	3040	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 31 0 0 0 0 0 0 0999 V2000 4.3496 -1.4952 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 1.9838 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 2.3143 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -0.8056 1.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -0.6510 -0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 0.1304 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 1.4705 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.1488 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 1.5806 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -0.8835 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 1.8481 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -0.8841 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -0.5231 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 0.8295 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -0.7969 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -0.7056 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 -0.7139 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -2.8470 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 3.3253 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.9057 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 2.8900 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -1.8978 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 1.0879 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -0.8650 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 -0.6716 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -0.6971 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -3.0657 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -3.1026 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -3.4851 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one

4.2 InChI

InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

4.3 InChIKey

QNUKRWAIZMBVCU-WCIBSUBMSA-N

4.4 Canonical SMILES

COC1=CC2=C(C=C1)NC(=O)C2=CC3=CN=CN3

4.5 Isomeric SMILES

COC1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CN=CN3

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)