3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
9.7662 0.9579 0.3268 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 0.7730 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6706 1.2281 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 0.5675 -0.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8766 -0.2252 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4586 1.0995 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 1.5131 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -0.3252 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.7751 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 -1.1242 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.2849 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 0.2991 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -0.6677 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 1.0289 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 0.2235 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4834 -2.0394 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 0.0542 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6058 -0.2874 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3006 1.6422 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7840 -2.5226 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8607 -1.6592 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5622 2.1605 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 0.1680 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 0.9486 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3346 0.3234 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -1.2201 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4398 -1.0724 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -1.8436 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7203 -1.6869 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6849 0.5561 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7765 -0.9295 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 2.1462 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 2.1765 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 0.2436 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -1.0824 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 1.5110 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 0.2593 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -1.8291 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -1.7042 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 1.9124 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 1.9509 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -0.3724 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 -0.3203 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 1.6686 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 1.7029 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -2.7547 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 -0.5855 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -0.5690 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 2.2642 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9694 -3.5823 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8756 -2.0464 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8307 3.1910 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0461 2.0321 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -1.8565 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -2.9291 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3578 2.1106 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7991 -2.7686 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7304 -1.3772 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 30 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 25 1 0 0 0 0
6 30 1 0 0 0 0
6 56 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
4.2 InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
4.3 InChIKey
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
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)
