53301937 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 45 46 16 16 8 8 8 7 7 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 13 17 19 18 40 18 20 17 19 39 19 20 41 9 10 14 15 11 27 28 12 29 30 13 31 32 13 16 33 34 35 36 37 38 17 18 21 22 23 24 42 25 43 26 44 26 45 46 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 42 43 44 45 46 5.6783 7.2619 5.3211 6.9674 8.7619 7.2619 8.7619 3 3 3.866 3.866 4.732 4.732 2 2.5 5.6783 6.2619 5.9889 7.7619 9.2619 10.2619 10.7619 10.7619 11.7619 11.7619 12.2619 2.3894 2.788 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 9.0719 10.4519 10.4519 12.0719 12.0719 12.8819 -1.0501 -1.9774 2.2542 1.7161 -2.8435 -0.2454 -1.1114 0.2546 -0.7454 0.7546 -1.2454 0.2546 -0.7454 0.2546 1.1206 0.5593 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -2.8435 -1.1114 -2.8435 -1.1114 -1.9774 -0.6377 -1.328 1.2296 1.2296 -1.7204 -1.7204 0.8746 0.2546 -0.3654 1.4306 1.6576 0.8106 0.2915 2.8435 -0.5745 -3.3804 -0.5745 -3.3804 -0.5745 -1.9774 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 16 21 21 22 23 24 25 13 17 13 16 17 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 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 3 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 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100800000E0081D800338982C002088C0221D25800830080650819088811004CC888263AE095918471886EC10368D9E798C8F08F80000000000000002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4<I>H</I>-1-benzothiophene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylthiocarbamoylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O3S2/c1-19(2)9-8-13-12(10-19)14(17(23)24)16(26-13)21-18(25)20-15(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,23,24)(H2,20,21,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZZNWVHVNDSNKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.09153485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.09153485 26 0 0 0 0 0 0 0 1 -1