
 3-(4-bromobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.1312    0.2647   -0.7232 C   0  0  0  0  0
   -0.9902    1.2710   -0.3743 C   0  0  0  0  0
   -0.0277    0.4142    0.3659 C   0  0  0  0  0
   -0.5953   -0.7774    0.7102 C   0  0  0  0  0
   -1.9995   -0.9321    0.2684 C   0  0  0  0  0
    0.4183   -1.7864    1.5618 S   0  0  0  0  0
    1.6853   -0.6009    1.5207 C   0  0  0  0  0
    1.3282    0.5312    0.7847 C   0  0  0  0  0
    2.1602    1.7045    0.5196 C   0  0  0  0  0
    1.6793    2.8367    0.4896 O   0  0  0  0  0
    3.6153    1.5574    0.2335 C   0  0  0  0  0
    4.4724    2.6113    0.5838 C   0  0  0  0  0
    5.8417    2.5257    0.3190 C   0  0  0  0  0
    6.3542    1.3902   -0.3060 C   0  0  0  0  0
    5.5097    0.3452   -0.6785 C   0  0  0  0  0
    4.1387    0.4321   -0.4180 C   0  0  0  0  0
    8.2070    1.2694   -0.6587 Br  0  0  0  0  0
    2.8359   -0.8650    2.1832 N   0  0  0  0  0
   -3.1212    0.7299   -0.6829 H   0  0  0  0  0
   -1.9820   -0.1020   -1.7474 H   0  0  0  0  0
   -1.3686    2.0683    0.2740 H   0  0  0  0  0
   -0.5605    1.7101   -1.2788 H   0  0  0  0  0
   -2.1935   -1.8841   -0.2333 H   0  0  0  0  0
   -2.6892   -0.8118    1.1100 H   0  0  0  0  0
    4.0739    3.5050    1.0616 H   0  0  0  0  0
    6.4943    3.3491    0.5984 H   0  0  0  0  0
    5.9050   -0.5384   -1.1738 H   0  0  0  0  0
    3.4933   -0.3865   -0.7288 H   0  0  0  0  0
    2.8274   -1.6452    2.8360 H   0  0  0  0  0
    3.4368   -0.1064    2.4921 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
3-(4-bromobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

>  <PubChem CID>
859629

>  <Formula>
C14H12BrNOS

>  <Molecular Weight>
322.220000

>  <IUPAC Name>
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-bromophenyl)methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)Br)N

>  <Isomeric SMILES>
C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)Br)N

>  <InChI Std. ID>
InChI=1S/C14H12BrNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2

>  <InChI Key>
AGAHDIGCNBCTPK-UHFFFAOYSA-N

