55386683 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 35 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 2 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 17 17 18 19 19 20 20 21 21 18 12 14 22 16 14 16 31 15 8 9 23 24 10 25 26 11 27 28 12 29 30 12 13 14 15 17 18 19 20 21 32 22 33 22 34 1 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 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 7.7619 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 9.5719 9.5719 -2.6519 -0.8586 -0.9199 -1.7859 -0.0538 2.6519 0.4462 -0.5538 0.9462 -1.0538 0.4462 -0.5538 0.7509 -0.0538 1.7014 -0.9199 -0.9199 -1.7859 -0.0538 -1.7859 -0.0538 -0.9199 1.0288 0.3385 -0.4462 -1.1365 1.4211 1.4211 -1.5288 -1.5288 0.4831 0.4831 -2.3228 0.4831 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 13 17 17 18 19 20 21 12 14 12 13 14 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B210040100000000000000000000000012000000030600000000000004801C000001F0450000001AC0081D808308182C000089C0621525000A3008065081D0888110044E808A032E09591842108608400E8CB9F1888C08E80000000000080000000000000090000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-fluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-<I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluoranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-fluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12BrFN2OS/c17-13-7-9(18)5-6-11(13)15(21)20-16-12(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXKIIBIWXXBVCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.98377 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12BrFN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)F)Br)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)F)Br)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.98377 22 0 0 0 0 0 0 0 1 -1