53377401 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 12 12 13 14 14 14 15 15 16 16 17 17 17 21 22 22 23 23 24 24 25 25 26 26 27 13 18 20 9 15 19 41 19 21 18 20 40 20 21 42 10 12 14 11 28 29 13 16 17 30 31 15 32 33 34 35 36 18 19 37 38 39 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 9 3 10 12 14 3 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 6.1783 7.7619 3.5 5.8211 7.4674 9.2619 7.7619 9.2619 3.5 4.366 5.232 2.5 5.232 3 4.366 6.1783 2 6.7619 6.4889 8.2619 9.7619 10.7619 11.2619 11.2619 12.2619 12.2619 12.7619 4.7646 3.9675 2.6077 1.9174 3.5369 2.69 2.4631 3.9675 4.7646 1.4631 1.69 2.5369 8.0719 6.0137 9.5719 10.9519 10.9519 12.5719 12.5719 13.3819 -1.0501 -1.9774 -0.7454 2.2542 1.7161 -2.8435 -0.2454 -1.1114 0.2546 0.7546 0.2546 0.2546 -0.7454 1.1206 -1.2454 0.5593 -0.6114 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -1.1114 -2.8435 -1.1114 -2.8435 -1.9774 1.2296 1.2296 0.8652 0.4667 1.4306 1.6576 0.8106 -1.7204 -1.7204 -0.3014 -1.1484 -0.9214 0.2915 2.8435 -0.5745 -0.5745 -3.3804 -0.5745 -3.3804 -1.9774 8 8 3 8 8 8 8 8 8 8 8 8 1 1 9 11 11 16 22 22 23 24 25 26 13 18 14 13 16 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC7ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-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-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-5-methyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylthiocarbamoylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O4S2/c1-3-19(2)9-12-13(10-25-19)27-16(14(12)17(23)24)21-18(26)20-15(22)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,23,24)(H2,20,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BHXQPTQYAMMHQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.08644947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.08644947 27 1 0 1 0 0 0 0 1 -1