3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-7.4512 -3.6747 -2.3973 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6960 1.0575 0.7821 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.9248 -1.3168 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 -3.2547 0.7752 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 -1.4394 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 3.1415 -0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8139 1.7145 0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 1.0267 2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 0.1875 1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 0.8751 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 1.6932 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7058 -1.1409 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 1.7716 -0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 1.6270 0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -0.6324 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 0.4396 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0720 -0.4422 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 1.1061 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 1.9768 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 0.2745 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -1.8848 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 -0.9728 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4654 -2.0510 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 2.1055 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 0.3252 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 1.5490 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 2.3280 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 0.5477 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 1.1074 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8403 -0.6718 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5995 -0.3768 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -1.8100 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 -2.9580 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1729 -2.6200 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 2.4559 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 1.1302 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -2.7416 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 2.6811 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -0.4073 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 3.0984 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 -0.0817 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0369 -2.0361 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 2.5175 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3038 2.3761 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3026 -0.4001 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6087 -0.7958 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6589 0.6633 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -1.8456 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9202 -3.9778 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
9 29 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
12 22 1 0 0 0 0
12 31 1 0 0 0 0
12 42 1 0 0 0 0
13 26 1 0 0 0 0
13 29 1 0 0 0 0
13 43 1 0 0 0 0
14 29 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 20 2 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
24 27 1 0 0 0 0
24 38 1 0 0 0 0
25 28 2 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
30 32 2 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
32 33 1 0 0 0 0
32 48 1 0 0 0 0
33 34 2 0 0 0 0
33 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
4.2 InChI
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
4.3 InChIKey
LGSDFTPAICUONK-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F
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)
