CAS No.: 412962-43-7 — 3-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid (3-(4-氧代-4,5,6,7-四氢-3H-环戊二烯并[4,5]噻吩并[2,3-d]嘧啶-2-基)丙酸)

1. Primary Information

English name:	3-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid
CAS No.:	412962-43-7
Molecular formula:	C₁₂H₁₂N₂O₃S
Molecular weight:	264.30 g/mol
SMILES:	C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CCC(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	98%	1600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 32 0 0 0 0 0 0 0999 V2000 1.8834 2.1623 -0.1662 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -2.7071 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 0.3257 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 0.1529 -0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -1.2980 -0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 1.0785 -0.4946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -0.2247 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -1.1109 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -0.1474 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.3061 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 1.0895 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -0.3778 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.8563 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -1.5793 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.0083 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 0.0723 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 0.1968 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 0.2130 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -1.4710 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -1.9644 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -0.3590 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -0.2761 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 1.9835 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 1.6736 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -2.0846 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -0.8223 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 0.9379 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -0.6481 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.1238 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 0.3459 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 30 1 0 0 0 0 4 18 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid

4.2 InChI

InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)

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)