56692438 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 16 16 8 8 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 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 18 18 20 20 21 21 22 22 23 23 24 12 14 17 19 16 19 14 16 33 15 8 9 25 26 10 27 28 11 29 30 12 31 32 12 13 14 15 17 34 35 19 20 21 22 36 23 37 24 38 24 39 40 1 1 1 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 4.6783 8.2619 6.2619 9.7619 6.2619 5.2996 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 9.7619 9.2619 9.2619 10.7619 9.7619 11.2619 10.7619 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.5719 8.3445 7.6542 8.6419 11.0719 9.4519 11.8819 11.0719 0.0074 -0.9199 -0.9199 -0.0538 0.8122 3.518 1.3122 0.3122 1.8122 -0.1878 1.3122 0.3122 1.6169 0.8122 2.5674 -0.0538 -0.0538 -1.7859 -0.9199 -2.6519 -1.7859 -3.518 -2.6519 -3.518 1.8948 1.2045 0.4198 -0.2704 2.2871 2.2871 -0.6628 -0.6628 1.3491 0.1582 0.5567 -2.6519 -1.249 -4.0549 -2.6519 -4.0549 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 13 18 18 20 21 22 23 12 14 12 13 14 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100000000C0085D800B08182C000089C0621525000A300806508190888110044C808A032E09591842108609400E8C98F1888C08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl] benzenecarbothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzenecarbothioic acid S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>S</I>-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] benzenecarbothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] benzenecarbothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl] benzenecarbothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 thiobenzoic acid S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O2S2/c19-10-14-13-8-4-5-9-15(13)24-17(14)20-16(21)11-23-18(22)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZGMKZMMNNRWCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.06532010 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.06532010 24 0 0 0 0 0 0 0 1 -1