8071035 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 47 16 16 8 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 11 17 19 9 13 18 21 18 20 16 19 38 19 20 39 10 14 15 11 28 29 12 13 16 30 31 32 33 34 35 36 37 17 18 22 40 41 42 23 24 25 43 26 44 27 45 27 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 5.6783 4.3426 3 7.7619 7.7619 3.9854 5.9889 5.6318 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 7.2619 5.3211 4.9639 8.7619 5.2746 6.2531 4.6067 6.5637 4.9174 5.8959 3.4675 4.2646 4.2646 3.4675 2 1.38 2 1.9631 2.19 3.0369 6.5956 6.2384 8.7619 9.3819 8.7619 6.6671 4 7.1704 4.5033 6.0885 -3.6447 -0.5466 -2.34 -3.706 -1.9739 1.1482 -1.0847 0.6101 -3.34 -3.84 -3.34 -2.34 -1.84 -3.34 -4.206 -2.0352 -2.84 -2.84 -0.3404 1.3544 -3.706 2.3049 2.5112 3.0492 3.4617 3.9998 4.206 -4.3149 -4.3149 -1.365 -1.365 -2.72 -3.34 -3.96 -3.896 -4.7429 -4.516 -0.9568 0.738 -4.326 -3.706 -3.086 2.0497 2.9214 3.5895 4.4612 4.7953 8 8 8 8 8 8 8 8 8 8 8 1 1 11 12 16 22 22 23 24 25 26 11 17 12 16 17 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100000000C4CA1D80233C982C004088C0225D25800830080250819088815004CC888263AE0B59986318C6EC10368E9E798FCFB8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(benzoylcarbamothioylamino)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[benzamido(sulfanylidene)methyl]amino]-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(benzoylcarbamothioylamino)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(benzoylcarbamothioylamino)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6,6-dimethyl-3-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzoylthiocarbamoylamino)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N2O4S2/c1-19(2)9-13-12(10-25-19)14(15(27-13)17(23)24-3)20-18(26)21-16(22)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,20,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWSBZIRODDMZDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.08644947 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)C(=C(S2)C(=O)OC)NC(=S)NC(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)C(=C(S2)C(=O)OC)NC(=S)NC(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.08644947 27 0 0 0 0 0 0 0 1 -1