2808600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 8 8 9 10 10 10 11 12 13 7 9 6 10 15 6 11 7 11 6 7 8 9 14 16 12 17 18 19 13 20 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 4.6783 2.866 2 2.866 3.732 2.866 3.732 4.6783 5.2619 2 2 2 2 4.8709 3.403 5.8819 1.3894 1.788 1.4631 2 -2.8647 -0.06 -1.56 -3.06 -1.56 -1.06 -2.56 -1.2553 -2.06 0.44 -2.56 1.44 2.44 -0.6659 0.25 -2.06 0.5477 -0.1426 -2.87 3.06 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 5 5 8 7 9 6 11 7 11 6 7 8 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371807300004000000000000000000000000001200000002C000000000000005801F800001C04100000000C00C55A04B5B1D6C81008E41A2263640083D0A97108B849D8B828449888288060C8C104040C480002E040200000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 N-prop-2-ynylthieno[2,3-d]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 N-prop-2-ynyl-4-thieno[2,3-d]pyrimidinamine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 N-prop-2-ynylthieno[2,3-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 N-prop-2-ynylthieno[2,3-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 propargyl(thieno[2,3-d]pyrimidin-4-yl)amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C9H7N3S/c1-2-4-10-8-7-3-5-13-9(7)12-6-11-8/h1,3,5-6H,4H2,(H,10,11,12) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 QSBLUIKBMNOSBU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 189.036068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C9H7N3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 189.23698 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C#CCNC1=C2C=CSC2=NC=N1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C#CCNC1=C2C=CSC2=NC=N1 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 66 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 189.036068 13 0 0 0 0 0 0 0 1 4