3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.2859 1.0667 0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5929 -3.2289 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -3.5383 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 0.9213 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -1.0790 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -1.1492 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8329 0.5276 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7450 1.8683 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 2.0805 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 0.8798 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 1.7009 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 2.9727 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 3.0495 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 -0.4458 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -1.3198 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -0.6287 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 -2.7585 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.7925 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 -0.3050 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 0.8995 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 -0.1139 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 0.5625 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -1.7900 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 -1.4704 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 2.0907 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 1.1280 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6303 1.1026 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0028 2.5957 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 2.3863 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 3.4021 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3117 3.8063 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 3.8897 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 3.4647 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 2.5128 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 -0.7819 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 -2.0897 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 1.3856 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -2.1485 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -2.8397 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 -2.2438 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 3.1117 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 0.1092 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -4.2096 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamino)thiophene-3-carboxylic acid
4.2 InChI
InChI=1S/C17H18N4O3S/c1-17(2,3)13-7-11(15(22)23)14(25-13)20-16(24)19-10-4-5-12-9(6-10)8-18-21-12/h4-8H,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24)
4.3 InChIKey
BSRFCMMJUFQEOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=CC3=C(C=C2)NN=C3)C(=O)O
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)
