3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-2.1283 -2.7357 2.6969 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 2.8194 1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 2.4351 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3326 2.5741 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0609 1.6446 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 -1.3113 -0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 -1.1430 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -1.0055 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -2.5774 -1.3301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5826 -1.7629 -1.7251 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 -1.3062 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -1.8361 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -0.6114 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -1.1312 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 -1.4480 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 -1.5680 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 -0.4444 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 -0.6514 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -1.3237 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 0.7218 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4351 -0.5544 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2775 0.3359 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 1.6918 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 -2.6656 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 1.4983 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 0.6879 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 -1.1014 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 1.3569 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 0.8262 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7486 -0.4030 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 2.7502 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 2.7824 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0608 3.4563 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -2.3412 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 -0.7847 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -1.6886 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 -2.9154 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -0.7343 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 0.4622 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -1.5417 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -0.0735 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.2133 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 -2.4008 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -1.1017 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 0.8945 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2636 0.2012 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 -3.5587 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5736 1.1196 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 -2.0715 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -0.8174 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8223 3.6622 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1896 2.8712 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 2.5949 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 3.7552 2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 2.0124 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 4.0356 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8856 4.1273 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 3.0207 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 25 1 0 0 0 0
3 33 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 15 2 0 0 0 0
9 24 1 0 0 0 0
10 18 1 0 0 0 0
10 24 2 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
4.2 InChI
InChI=1S/C23H25N5O4S/c1-29-19-10-16-17(11-20(19)30-2)25-13-26-22(16)27-5-7-28(8-6-27)23(33)24-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,24,33)
4.3 InChIKey
ORRFUYVNMZSYIC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NCC4=CC5=C(C=C4)OCO5)OC
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)
