3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
0.6513 1.8567 0.6093 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 5.1384 -0.2267 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 1.3242 -1.1383 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -2.7128 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 0.7627 1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 1.8089 2.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1439 2.2799 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 1.3123 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -2.0796 -0.2944 N 0 0 2 0 0 0 0 0 0 0 0 0
3.9745 -1.0144 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 1.6022 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1451 2.0504 0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 -0.6696 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 -0.5017 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 0.8193 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4720 -1.9834 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.5369 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.5273 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 2.7409 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 0.3797 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 0.8113 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 -3.3648 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -1.9842 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.2242 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 -1.9033 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 -3.4780 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 0.8868 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 0.9984 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2979 -1.6780 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -3.2031 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 4.4141 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 2.4730 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 1.1504 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 1.2621 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 1.3381 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -3.0586 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -4.0006 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3293 -2.6114 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8364 -4.1364 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 4.8618 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 2.9208 -2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 -3.8405 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 4.1150 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -3.1638 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -4.1057 -3.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -3.6874 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8739 1.8195 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3829 1.8164 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -2.8345 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -2.0943 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 2.9242 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 3.3161 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 -3.4866 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -4.2072 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -1.0211 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -2.7602 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -1.7399 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 0.7723 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 0.9404 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -0.7892 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -3.4555 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 1.2118 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 1.3951 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 -2.6456 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -4.3446 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3065 -2.3911 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 -5.0855 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 5.7916 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 2.3391 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9017 -4.5673 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 4.4636 -4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -2.8365 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -4.5162 -4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3331 1.6442 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -3.7695 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4153 1.9925 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6655 2.3906 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3251 0.7497 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1509 1.9596 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 31 1 0 0 0 0
3 32 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 47 2 0 0 0 0
7 12 1 0 0 0 0
7 48 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
11 35 1 0 0 0 0
11 47 1 0 0 0 0
11 74 1 0 0 0 0
12 47 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 36 2 0 0 0 0
26 37 1 0 0 0 0
27 33 1 0 0 0 0
27 58 1 0 0 0 0
28 34 2 0 0 0 0
28 59 1 0 0 0 0
29 38 1 0 0 0 0
29 60 1 0 0 0 0
30 39 2 0 0 0 0
30 61 1 0 0 0 0
31 40 1 0 0 0 0
32 41 2 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
36 44 1 0 0 0 0
36 64 1 0 0 0 0
37 45 2 0 0 0 0
37 65 1 0 0 0 0
38 42 2 0 0 0 0
38 66 1 0 0 0 0
39 42 1 0 0 0 0
39 67 1 0 0 0 0
40 43 2 0 0 0 0
40 68 1 0 0 0 0
41 43 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
44 46 2 0 0 0 0
44 72 1 0 0 0 0
45 46 1 0 0 0 0
45 73 1 0 0 0 0
46 75 1 0 0 0 0
48 77 1 0 0 0 0
48 78 1 0 0 0 0
48 79 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
4.2 InChI
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
4.3 InChIKey
UCQSBGOFELXYIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC
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)
