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ethyl 3-amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxylate |
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ID: BBC/487 Supplier:Aronis SMILES:s1c2nc3c(CCC3)cc2c(N)c1C(=O)OCC 754000 FORMULA: C13H14N2O2S
MASS: 262.3275
EXACT MASS: 262.0775987
INTERATOMIC DISTANCES
S 1 O 2 O 3 N 4 N 5 C 6
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S 1 0.0000
O 2 2.0845 0.0000
O 3 2.6707 1.7320 0.0000
N 4 1.8227 3.8982 4.3197 0.0000
N 5 2.5788 3.1646 1.9835 3.4782 0.0000
C 6 3.9658 5.9476 5.7084 2.5576 4.0483 0.0000
C 7 4.2844 6.3511 6.3511 2.5962 4.8477 0.9941
C 8 2.9792 4.9540 4.7759 1.7321 3.2418 0.9941
C 9 3.6245 5.7084 5.9475 1.8227 4.6945 1.6095
C 10 2.6955 4.7759 4.9539 1.0000 3.7443 1.6118
C 11 2.5576 4.3197 3.8982 2.0000 2.2532 1.8227
C 12 1.6117 3.3235 3.0518 1.7320 1.7763 2.6956
C 13 0.9941 3.0519 3.3235 1.0000 2.5818 2.9792
C 14 1.6094 2.6707 2.0845 2.5576 1.0000 3.6245
C 15 0.9940 1.7321 1.7321 2.5961 1.7764 4.2843
C 16 1.7763 1.0000 1.0000 3.5400 2.1683 5.2699
C 17 3.0842 1.0000 2.0000 4.8977 3.8158 6.9131
C 18 3.7016 1.7320 3.0000 5.4453 4.7827 7.6415
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6095 0.0000
C 9 0.9942 1.6117 0.0000
C 10 1.6095 1.0001 0.9941 0.0000
C 11 2.5962 1.0000 2.5576 1.7321 0.0000
C 12 3.3000 1.7321 2.9792 2.0000 1.0001 0.0000
C 13 3.3000 2.0000 2.6955 1.7320 1.7321 1.0000
C 14 4.2844 2.6956 3.9657 2.9792 1.8228 0.9941
C 15 4.7917 3.3000 4.2843 3.2999 2.5962 1.6094
C 16 5.7918 4.2911 5.2699 4.2911 3.5401 2.5788
C 17 7.3430 5.9216 6.7083 5.7735 5.2394 4.2550
C 18 7.9819 6.6478 7.2675 6.3819 6.0481 5.0499
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.6117 0.0000
C 15 1.6094 0.9941 0.0000
C 16 2.5788 1.7763 1.0001 0.0000
C 17 4.0464 3.5071 2.6458 1.7320 0.0000
C 18 4.6944 4.3906 3.4641 2.6457 1.0000 0.0000
ATOMIC CHARGES
S 1 -0.0602020892
O 2 -0.4450576623
O 3 -0.2442786708
N 4 -0.2434265071
N 5 -0.1272499070
C 6 0.0279478892
C 7 0.0109996363
C 8 -0.0085002442
C 9 0.0458385085
C 10 0.0555557591
C 11 0.0002738693
C 12 0.0409735494
C 13 0.1117833989
C 14 0.1032641670
C 15 0.1232000327
C 16 0.3486852566
C 17 0.2089108015
C 18 0.0512822124
BOND ANGLES
15 1 13 Car S2 Car 108.099
13 1 15 Car S2 Car 108.099
1 15 16 S2 Car C2 125.951
17 2 16 C3 O3 C2 120.001
16 2 17 C2 O3 C3 120.001
2 17 18 O3 C3 C3 120.001
13 4 10 Car Nar Car 120.001
10 4 13 Car Nar Car 120.001
8 6 7 Car C3 C3 108.101
6 7 9 C3 C3 C3 108.096
7 6 8 C3 C3 Car 108.101
6 8 10 C3 Car Car 107.852
6 8 11 C3 Car Car 132.150
11 8 10 Car Car Car 119.998
10 8 11 Car Car Car 119.998
8 11 12 Car Car Car 119.998
14 12 13 Car Car Car 107.852
13 12 14 Car Car Car 107.852
12 14 15 Car Car Car 108.096
TORSION ANGLES
15 1 13 4 179.974
15 1 13 12 0.026
13 1 15 14 0.026
13 1 15 16 179.974
17 2 16 3 0.026
17 2 16 15 179.974
16 2 17 18 179.974
13 4 10 8 0.026
13 4 10 9 179.974
10 4 13 1 179.974
10 4 13 12 0.026
8 6 7 9 0.026
7 6 8 10 0.026
7 6 8 11 179.974
6 7 9 10 0.026
6 8 10 4 179.974
6 8 10 9 0.026
11 8 10 4 0.026
11 8 10 9 179.974
6 8 11 12 179.974
10 8 11 12 0.026
7 9 10 4 179.974
7 9 10 8 0.026
8 11 12 13 0.026
8 11 12 14 179.974
11 12 13 1 179.974
11 12 13 4 0.026
14 12 13 1 0.026
14 12 13 4 179.974
11 12 14 5 0.026
11 12 14 15 179.974
13 12 14 5 179.974
13 12 14 15 0.026
5 14 15 1 179.974
5 14 15 16 0.026
12 14 15 1 0.026
12 14 15 16 179.974
1 15 16 2 0.026
1 15 16 3 179.974
14 15 16 2 179.974
14 15 16 3 0.026
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