579429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 15 16 16 17 17 18 18 19 19 20 20 11 13 21 15 13 15 30 14 7 8 22 23 9 24 25 10 26 27 11 28 29 11 12 13 14 16 17 18 19 31 20 32 21 33 21 34 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 4.6783 10.7619 6.2619 6.2619 5.2996 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 8.2619 8.2619 9.2619 9.2619 9.7619 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.5719 7.9519 7.9519 9.5719 9.5719 -1.2916 -1.3529 -2.2189 -0.4869 2.2189 0.0131 -0.9869 0.5131 -1.4869 0.0131 -0.9869 0.3179 -0.4869 1.2684 -1.3529 -1.3529 -2.2189 -0.4869 -2.2189 -0.4869 -1.3529 0.5957 -0.0945 -0.8792 -1.5695 0.9881 0.9881 -1.9618 -1.9618 0.0501 -2.7558 0.0501 -2.7558 0.0501 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 12 16 16 17 18 19 20 11 13 11 12 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07B210040000000000000000000000000012000000030600000000000004801C000001F04100000000C0081D808308182C000089C0621525000A300806508190888110044C808A032E09591842108608400E8C98F1888C08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-fluoro-benzamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluoranyl-benzamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-fluoro-benzamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C16H13FN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ONINFKOEYCCERZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 300.073262 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C16H13FN2OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 300.350623 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)F)C#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)F)C#N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 81.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 300.073262 21 0 0 0 0 0 0 0 1 3