67399796 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 16 8 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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 17 18 18 19 19 20 20 21 21 22 22 23 12 14 16 17 14 16 32 16 17 33 15 8 9 24 25 10 26 27 11 28 29 12 30 31 12 13 14 15 18 19 20 21 34 22 35 23 36 23 37 38 1 1 2 2 1 1 1 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 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 4.6783 6.2619 7.7619 6.2619 7.7619 5.2996 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 8.2619 9.2619 9.7619 9.7619 10.7619 10.7619 11.2619 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.5719 8.0719 9.4519 9.4519 11.0719 11.0719 11.8819 -0.8586 -1.7859 -2.6519 -0.0538 -0.9199 2.6519 0.4462 -0.5538 0.9462 -1.0538 0.4462 -0.5538 0.7509 -0.0538 1.7014 -0.9199 -1.7859 -1.7859 -2.6519 -0.9199 -2.6519 -0.9199 -1.7859 1.0288 0.3385 -0.4462 -1.1365 1.4211 1.4211 -1.5288 -1.5288 0.4831 -0.3829 -3.1889 -0.3829 -3.1889 -0.3829 -1.7859 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 13 18 18 19 20 21 22 12 14 12 13 14 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300040000000000000000000000000012000000030600000000000004801C000001E04100000000C0081D800318182C000089C0621525000A300806508190888110044C888A032E0959184210868852268C9AF1888C08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-oxomethyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15N3O2S/c18-10-13-12-8-4-5-9-14(12)23-16(13)20-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTRACLHTYFFZCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.08849790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=O)NC(=O)C3=CC=CC=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=O)NC(=O)C3=CC=CC=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.08849790 23 0 0 0 0 0 0 0 1 -1