55537636 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 42 43 44 16 9 8 7 7 6 6 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 1 1 1 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 15 16 24 11 11 15 32 25 7 8 10 11 9 26 27 9 28 29 30 31 12 13 22 33 23 34 16 17 21 21 19 18 35 36 20 37 38 20 39 40 41 42 25 24 43 24 44 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 4.6783 7.7619 6.2619 6.2619 5.2996 7.7619 8.7619 7.7619 8.7619 7.7619 6.7619 6.8958 8.6279 3.732 5.2619 3.732 2.866 2 2.866 2 4.6783 6.8958 8.6279 7.7619 4.9889 8.7619 9.3819 7.7619 7.1419 9.3819 8.7619 6.5719 6.3589 9.1648 3.2646 2.4675 1.788 1.3894 2.4675 3.2646 1.3894 1.788 6.3589 9.1648 0.2754 -3.7859 -0.6519 1.0801 3.7859 0.2141 0.2141 1.2141 1.2141 -0.7859 0.2141 -1.2859 -1.2859 1.5801 1.0801 0.5801 2.0801 1.5801 0.0801 0.5801 1.8849 -2.2859 -2.2859 -2.7859 2.8354 -0.4059 0.2141 1.8341 1.2141 1.2141 1.8341 1.6171 -0.9759 -0.9759 2.5551 2.5551 2.1627 1.4725 -0.3948 -0.3948 0.6878 -0.0025 -2.5959 -2.5959 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 12 13 14 14 15 22 23 15 16 12 13 22 23 16 21 21 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B210040000000000000000000000060012000000030600000000000004801C000001F04100000000E0081D808308182C000089C0621525000A3008061081908881100448808A032E09591842008608400E8C80F1888C08F80000000000000000000000000080000000000000000 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)-1-(4-fluorophenyl)cyclobutanecarboxamide 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)-1-(4-fluorophenyl)-1-cyclobutanecarboxamide 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)-1-(4-fluorophenyl)cyclobutane-1-carboxamide 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)-1-(4-fluorophenyl)cyclobutane-1-carboxamide 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)-1-(4-fluorophenyl)cyclobutane-1-carboxamide 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)-1-(4-fluorophenyl)cyclobutanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19FN2OS/c21-14-8-6-13(7-9-14)20(10-3-11-20)19(24)23-18-16(12-22)15-4-1-2-5-17(15)25-18/h6-9H,1-5,10-11H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KBANAUXQNARNQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.12021257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19FN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3(CCC3)C4=CC=C(C=C4)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(CCC3)C4=CC=C(C=C4)F)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 2021.05.07 354.12021257 25 0 0 0 0 0 0 0 1 -1