1895368 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 48 49 50 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 6 1 1 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 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 11 17 19 9 13 18 20 18 21 16 19 39 19 21 40 10 14 15 11 29 30 12 13 16 31 32 33 34 35 36 37 38 17 18 22 41 42 23 43 44 45 24 25 26 46 27 47 28 48 28 49 50 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 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 48 49 50 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 8.7619 4.9639 9.2619 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 9.3445 8.6542 8.7249 9.5719 9.7988 6.6671 4 7.1704 4.5033 6.0885 -3.4617 -0.3636 -2.1569 -3.523 -1.7909 1.3312 -0.9017 0.7931 -3.1569 -3.6569 -3.1569 -2.1569 -1.6569 -3.1569 -4.023 -1.8522 -2.6569 -2.6569 -0.1574 -3.523 1.5374 -4.389 2.488 2.6942 3.2322 3.6447 4.1828 4.389 -4.1319 -4.1319 -1.182 -1.182 -2.5369 -3.1569 -3.7769 -3.713 -4.5599 -4.333 -0.7738 0.921 -3.3109 -2.9124 -4.699 -4.9259 -4.079 2.2327 3.1044 3.7726 4.6442 4.9783 8 8 8 8 8 8 8 8 8 8 8 1 1 11 12 16 23 23 24 25 26 27 11 17 12 16 17 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 607 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 5 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 ethyl 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 ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 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 ethyl 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 ethyl 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 ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O4S2/c1-4-25-18(24)16-15(13-11-26-20(2,3)10-14(13)28-16)21-19(27)22-17(23)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YQJXVJDRSLVUFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.10209953 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C2=C(S1)CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C2=C(S1)CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3 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 2021.10.14 418.10209953 28 0 0 0 0 0 0 0 1 -1