56693594 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 36 37 38 39 40 41 16 9 9 9 8 8 7 7 7 6 6 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 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 19 20 20 21 21 22 22 23 23 24 25 26 15 17 27 27 27 19 26 17 19 36 18 23 26 41 11 12 28 29 13 30 31 14 32 33 15 34 35 15 16 17 18 20 21 22 24 37 25 38 24 25 39 40 27 1 1 1 1 1 2 2 1 1 1 3 1 1 1 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 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 35 36 37 38 39 40 41 4.6783 13.2619 12.2619 12.2619 6.2619 10.7619 6.2619 5.2996 10.7619 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 8.2619 8.2619 9.7619 9.2619 9.2619 11.2619 12.2619 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 11.0719 -0.7916 -1.7189 -2.7189 -0.7189 -1.7189 -2.5849 0.0131 2.7189 -0.8529 0.5131 -0.4869 1.0131 -0.9869 0.5131 -0.4869 0.8179 0.0131 1.7684 -0.8529 -0.8529 0.0131 -1.7189 -0.8529 0.0131 -1.7189 -1.7189 -1.7189 1.0958 0.4055 -0.3792 -1.0695 1.4881 1.4881 -1.4618 -1.4618 0.5501 0.5501 -2.2558 0.5501 -2.2558 -0.316 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 16 20 20 21 22 23 23 15 17 15 16 17 21 22 24 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B318040000000000000000000000000012000000030600000000000004801C000001F04100000000C0881D81030C182C000089C0625525000A30080650A190888110064C808A032E09591842108609400E8C98F1889C09E88000000000000001000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoro-1-oxoethyl)amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[2,2,2-tris(fluoranyl)ethanoylamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14F3N3O2S/c19-18(20,21)17(26)23-11-7-5-10(6-8-11)15(25)24-16-13(9-22)12-3-1-2-4-14(12)27-16/h5-8H,1-4H2,(H,23,26)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVDIBCQKYICSBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.07588236 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14F3N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)NC(=O)C(F)(F)F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)NC(=O)C(F)(F)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.07588236 27 0 0 0 0 0 0 0 1 -1