1251121 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 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 12 17 19 9 13 18 20 18 21 17 19 38 19 21 39 10 14 15 11 28 29 12 16 13 30 31 32 33 34 35 36 37 17 18 40 41 42 22 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 7.2619 3 5.3211 6.9674 8.7619 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 9.2619 10.2619 10.7619 10.7619 11.7619 11.7619 12.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 9.0719 6.2211 5.8244 5.0424 10.4519 10.4519 12.0719 12.0719 12.8819 -1.2307 -2.158 -0.926 2.0736 1.5355 -3.0241 -0.426 -1.292 0.074 0.574 0.074 -0.926 -1.426 0.074 0.94 0.3787 -0.426 1.3292 -1.292 3.0241 -2.158 -2.158 -3.0241 -1.292 -3.0241 -1.292 -2.158 1.049 1.049 -1.901 -1.901 0.694 0.074 -0.546 1.25 1.477 0.63 0.1109 -0.7551 2.8315 3.6134 3.2167 -3.561 -0.7551 -3.561 -0.7551 -2.158 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 16 22 22 23 24 25 26 12 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 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100000000C44A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798FC1ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N2O4S2/c1-19(2)9-12-13(10-25-19)27-16(14(12)17(23)24-3)21-18(26)20-15(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 HUGHJRAQIATCHA-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)SC(=C2C(=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)SC(=C2C(=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