3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.2801 0.7535 -0.8506 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6794 -1.1955 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 2.2558 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1755 -0.0818 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 1.0087 -0.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -0.8258 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 1.3690 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.0051 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 0.2481 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -0.6395 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 0.2748 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 0.3372 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 -0.3558 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -0.8042 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 0.7892 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -1.8613 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 0.6215 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 1.6116 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 -1.7280 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -0.3087 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3402 -1.4632 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7596 1.1374 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -2.2501 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6182 1.1125 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -1.0732 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 0.4397 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 1.8900 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -1.6273 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -2.3358 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 -2.6038 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 1.5331 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 2.5190 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 -2.6280 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 -2.1719 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9170 2.1997 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3017 0.5540 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1977 0.9493 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8888 -2.8473 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 -2.8986 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8829 -1.8494 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 2.0067 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7106 1.1319 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3705 1.1140 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
4.2 InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
4.3 InChIKey
SUBDBMMJDZJVOS-DEOSSOPVSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
4.5 Isomeric SMILES
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC
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)
