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diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate

diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate ID: BBC/368
CAS:4815-30-9
Supplier:Aronis

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SMILES:c1(c(sc(c1C)C(=O)OCC)N)C(=O)OCC	
FORMULA: C11H15NO4S
MASS: 257.3061
EXACT MASS: 257.0721790
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3250     0.0000 
   C   3    1.3335     2.1536     0.0000 
   C   4    2.1531     2.1557     1.3301     0.0000 
   S   5    2.1468     1.3309     2.1500     1.3301     0.0000 
   C   6    1.3301     2.3665     2.3702     3.4415     3.4376     0.0000 
   C   7    3.4467     3.4484     2.3739     1.3333     2.3739     4.6856 
   N   8    2.3740     1.3351     3.4499     3.4486     2.3729     2.9000 
   O   9    2.3044     2.7760     3.5627     4.4340     4.0697     1.3318 
   O  10    4.0715     4.4312     2.7760     2.2999     3.5569     5.1250 
   C  11    2.3747     3.4400     1.3255     2.3619     3.4337     2.8989 
   O  12    2.3056     3.5579     2.7752     4.0687     4.4270     1.3326 
   O  13    4.4312     4.0715     3.5621     2.3041     2.7763     5.7394 
   C  14    3.5138     4.6629     4.1000     5.3863     5.6603     2.2981 
   C  15    5.6737     5.3974     4.6761     3.5210     4.1091     6.9543 
   C  16    4.6071     5.8423     4.9241     6.2522     6.7211     3.5172 
   C  17    6.7252     6.2556     5.8463     4.6054     4.9266     8.0386 

              C   7      N   8      O   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    4.6908     0.0000 
   O   9    5.7459     2.6538     0.0000 
   O  10    1.3251     5.7432     6.3383     0.0000 
   C  11    2.8869     4.6888     4.2255     2.6386     0.0000 
   O  12    5.1271     4.2274     2.3086     5.2311     2.6522     0.0000 
   O  13    1.3324     5.1255     6.6595     2.3084     4.2136     6.3369 
   C  14    6.4508     5.0864     2.6568     6.5056     3.8843     1.3252 
   C  15    2.3041     6.4570     7.9382     2.6658     5.0814     7.4297 
   C  16    7.1647     6.3754     3.9884     6.9872     4.3680     2.3015 
   C  17    3.5148     7.1626     8.9243     3.9893     6.3612     8.6200 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    7.6611     0.0000 
   C  15    1.3333     8.7523     0.0000 
   C  16    8.4444     1.3317     9.4267     0.0000 
   C  17    2.3013     9.9453     1.3235    10.6784     0.0000 



ATOMIC CHARGES
   C   1    0.0952125349
   C   2    0.1245987268
   C   3   -0.0014657187
   C   4    0.1025886981
   S   5   -0.0626905042
   C   6    0.3427459544
   C   7    0.3470287632
   N   8   -0.1207595246
   O   9   -0.2448386159
   O  10   -0.2443385903
   C  11    0.0320425484
   O  12   -0.4453982493
   O  13   -0.4450947569
   C  14    0.2088944311
   C  15    0.2089101103
   C  16    0.0512819832
   C  17    0.0512822094


BOND ANGLES
   2    1    3  Car  Car  Car    108.209
   2    1    6  Car  Car   C2    126.079
   3    1    6  Car  Car   C2    125.712
   1    2    5  Car  Car   S2    107.866
   1    2    8  Car  Car  Npl    126.370
   5    2    8   S2  Car  Npl    125.764
   1    3    4  Car  Car  Car    107.870
   1    3   11  Car  Car   C3    126.528
   4    3   11  Car  Car   C3    125.602
   3    4    7  Car  Car   C2    126.079
   3    4    5  Car  Car   S2    107.842
   5    4    7   S2  Car   C2    126.079
   2    5    4  Car   S2  Car    108.213
   1    6    9  Car   C2   O2    119.925
   1    6   12  Car   C2   O3    119.975
   9    6   12   O2   C2   O3    120.100
   4    7   10  Car   C2   O2    119.792
   4    7   13  Car   C2   O3    119.613
  10    7   13   O2   C2   O3    120.595
   6   12   14   C2   O3   C3    119.685
   7   13   15   C2   O3   C3    119.613
  12   14   16   O3   C3   C3    120.044
  13   15   17   O3   C3   C3    120.036


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    6    179.974
   8    2    1    3    179.974
   8    2    1    6      0.026
   4    3    1    2      0.026
   4    3    1    6    179.974
  11    3    1    2    179.974
  11    3    1    6      0.026
   7    4    3    1    179.974
   7    4    3   11      0.026
   5    4    3    1      0.026
   5    4    3   11    179.974
   4    5    2    1      0.026
   4    5    2    8    179.974
   9    6    1    2      0.026
   9    6    1    3    179.974
  12    6    1    2    179.974
  12    6    1    3      0.026
  10    7    4    3      0.026
  10    7    4    5    179.974
  13    7    4    3    179.974
  13    7    4    5      0.026
  14   12    6    1    179.974
  14   12    6    9      0.026
  15   13    7    4    179.974
  15   13    7   10      0.026
  16   14   12    6    179.974
  17   15   13    7    179.974
   2    5    4    3      0.026
   2    5    4    7    179.974