60382143 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 8 7 7 7 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 2 3 3 3 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 21 11 13 15 13 15 31 14 22 7 8 23 24 9 25 26 10 27 28 11 29 30 11 12 13 14 16 17 18 19 32 20 33 21 22 21 34 35 1 1 2 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 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 4.6783 6.2619 6.2619 5.2996 10.2619 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 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 10.3819 -0.4256 -1.3529 0.3792 3.0849 -3.0849 0.8792 -0.1208 1.3792 -0.6208 0.8792 -0.1208 1.1839 0.3792 2.1344 -0.4869 -0.4869 -1.3529 0.3792 -1.3529 0.3792 -0.4869 -2.2189 1.4618 0.7715 -0.0132 -0.7034 1.8541 1.8541 -1.0958 -1.0958 0.9161 -1.8898 0.9161 0.9161 -0.4869 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 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 531 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 00000371C07B200040000000000000000000000000012000000030600000000000004801C000001E04100000000C0081D800308182C000089C0621525000A300806508190888110044C808A032E09591842108608400E8C98F1888C08E80000200000000000000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-<I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13N3OS/c18-9-11-4-3-5-12(8-11)16(21)20-17-14(10-19)13-6-1-2-7-15(13)22-17/h3-5,8H,1-2,6-7H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVZGNQRGVGDVLI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.07793322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC(=C3)C#N)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=CC(=C3)C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.07793322 22 0 0 0 0 0 0 0 1 -1