
 CHEMBL568515

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.9430    2.1509    1.2629 C   0  0  0  0  0
    3.3973    1.9509    0.8744 C   0  0  0  0  0
    3.8582    2.9870   -0.1476 C   0  0  0  0  0
    5.2291    2.7639   -0.5106 O   0  0  0  0  0
    6.1580    3.2724    0.3508 C   0  0  0  0  0
    5.8770    3.8949    1.3719 O   0  0  0  0  0
    7.5338    2.9476   -0.0387 C   0  0  0  0  0
    8.5257    2.7757    0.9110 C   0  0  0  0  0
   10.0077    2.3207    0.2199 S   0  0  0  0  0
    9.4039    2.4168   -1.3843 C   0  0  0  0  0
    8.0584    2.7856   -1.3920 C   0  0  0  0  0
    7.2454    3.0206   -2.6308 C   0  0  0  0  0
   10.3198    2.1027   -2.5029 C   0  0  0  0  0
    9.8837    1.3359   -3.5954 C   0  0  0  0  0
   10.7428    1.0368   -4.6575 C   0  0  0  0  0
   12.0615    1.4819   -4.6376 C   0  0  0  0  0
   12.5192    2.2335   -3.5581 C   0  0  0  0  0
   11.6532    2.5476   -2.5069 C   0  0  0  0  0
    8.4205    2.9019    2.2545 N   0  0  0  0  0
    1.6404    1.4005    2.0007 H   0  0  0  0  0
    1.2869    2.0549    0.3920 H   0  0  0  0  0
    1.7879    3.1408    1.7036 H   0  0  0  0  0
    3.5394    0.9436    0.4641 H   0  0  0  0  0
    4.0236    1.9991    1.7723 H   0  0  0  0  0
    3.7137    4.0122    0.2152 H   0  0  0  0  0
    3.2680    2.8898   -1.0663 H   0  0  0  0  0
    6.4771    3.7817   -2.4672 H   0  0  0  0  0
    6.7573    2.0931   -2.9449 H   0  0  0  0  0
    7.8673    3.3873   -3.4543 H   0  0  0  0  0
    8.8692    0.9476   -3.6266 H   0  0  0  0  0
   10.3825    0.4482   -5.4967 H   0  0  0  0  0
   12.7333    1.2407   -5.4566 H   0  0  0  0  0
   13.5512    2.5771   -3.5318 H   0  0  0  0  0
   12.0401    3.1481   -1.6856 H   0  0  0  0  0
    7.6273    3.4239    2.6335 H   0  0  0  0  0
    9.2702    3.0018    2.8015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568515

>  <PubChem CID>
44817597

>  <Formula>
C15H17NO2S

>  <Molecular Weight>
275.366000

>  <IUPAC Name>
propyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCOC(=O)C1=C(SC(=C1C)C2=CC=CC=C2)N

>  <Isomeric SMILES>
CCCOC(=O)C1=C(SC(=C1C)C2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C15H17NO2S/c1-3-9-18-15(17)12-10(2)13(19-14(12)16)11-7-5-4-6-8-11/h4-8H,3,9,16H2,1-2H3

>  <InChI Key>
ASPZLOAYQGNTOO-UHFFFAOYSA-N

