
 ethyl 3-amino-5-phenylthiophene-2-carboxylate

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.5627    0.3421   -1.0645 C   0  0  0  0  0
    1.7834    0.9486    0.3085 C   0  0  0  0  0
    2.6323    2.1016    0.2131 O   0  0  0  0  0
    3.9808    1.8569    0.2539 C   0  0  0  0  0
    4.4571    0.7317    0.3472 O   0  0  0  0  0
    4.7268    3.1018    0.1714 C   0  0  0  0  0
    4.3157    4.4142    0.0409 C   0  0  0  0  0
    5.4015    5.3303   -0.0079 C   0  0  0  0  0
    6.6362    4.7136    0.0874 C   0  0  0  0  0
    6.4428    3.0171    0.2476 S   0  0  0  0  0
    7.9754    5.3311    0.0922 C   0  0  0  0  0
    8.1600    6.6022    0.6613 C   0  0  0  0  0
    9.4169    7.2149    0.6666 C   0  0  0  0  0
   10.5112    6.5657    0.1026 C   0  0  0  0  0
   10.3492    5.3063   -0.4681 C   0  0  0  0  0
    9.0910    4.6956   -0.4760 C   0  0  0  0  0
    3.0366    4.8290   -0.0387 N   0  0  0  0  0
    0.8584   -0.4930   -1.0102 H   0  0  0  0  0
    2.5031   -0.0221   -1.4898 H   0  0  0  0  0
    1.1687    1.0923   -1.7580 H   0  0  0  0  0
    2.1847    0.2130    1.0147 H   0  0  0  0  0
    0.8265    1.2922    0.7147 H   0  0  0  0  0
    5.2862    6.4013   -0.1175 H   0  0  0  0  0
    7.3261    7.1281    1.1207 H   0  0  0  0  0
    9.5391    8.1976    1.1145 H   0  0  0  0  0
   11.4891    7.0399    0.1077 H   0  0  0  0  0
   11.2007    4.7960   -0.9111 H   0  0  0  0  0
    8.9973    3.7179   -0.9428 H   0  0  0  0  0
    2.7663    5.8046   -0.1111 H   0  0  0  0  0
    2.2569    4.1753    0.0138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
ethyl 3-amino-5-phenylthiophene-2-carboxylate

>  <PubChem CID>
838333

>  <Formula>
C13H13NO2S

>  <Molecular Weight>
247.312000

>  <IUPAC Name>
ethyl 3-amino-5-phenylthiophene-2-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N

>  <Isomeric SMILES>
CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3

>  <InChI Key>
ALFMTFUIVUKCCM-UHFFFAOYSA-N

