41010414 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 51 52 53 54 55 56 57 58 16 8 8 8 8 7 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 1 1 1 1 1 1 6 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 27 27 28 28 28 18 22 14 20 17 26 28 26 9 10 13 29 11 12 17 17 22 50 11 30 31 12 32 33 34 35 36 37 19 38 39 15 23 24 16 40 41 18 21 20 25 27 42 43 22 26 44 45 46 47 48 49 51 52 53 54 55 56 57 58 1 1 1 1 2 1 1 2 1 1 1 1 1 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 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 51 52 53 54 55 56 57 58 5.6783 3 7.2619 5.3211 6.9674 10.7619 8.7619 7.2619 10.2619 10.2619 9.2619 9.2619 11.6279 3 3.866 4.732 7.7619 4.732 12.4939 3.866 5.6783 6.2619 2 2.5 13.36 5.9889 12.4939 5.6318 11.2988 10.1542 10.8445 10.8445 10.1542 8.6793 9.3695 9.3695 8.6793 11.2294 12.0264 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 13.05 13.8969 13.67 13.0309 11.957 6.2211 5.8244 5.0424 -1.6637 -1.359 -2.5911 1.6405 1.1025 -1.725 -1.725 -0.859 -2.5911 -0.859 -2.5911 -0.859 -2.225 -0.359 0.141 -0.359 -1.725 -1.359 -1.725 -1.859 -0.0543 -0.859 -0.359 0.507 -2.225 0.8962 -0.725 2.5911 -1.415 -3.2016 -2.8031 -0.647 -0.2484 -2.8031 -3.2016 -0.2484 -0.647 -2.7 -2.7 0.6159 0.6159 -2.334 -2.334 0.261 -0.359 -0.979 0.817 1.044 0.197 -0.3221 -2.762 -2.535 -1.6881 -0.415 -0.415 2.3984 3.1804 2.7837 8 8 8 8 8 1 1 16 16 21 18 22 18 21 22 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C4800000000000048018000001E04100000000C44E1D806038983C004088C0200D25800830080650819008891084CC888663AE0B5999611886ED603E8E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5,5-dimethyl-2-[[4-(2-methylallyl)piperazin-4-ium-1-carbonyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[[[4-(2-methylprop-2-enyl)-1-piperazin-4-iumyl]-oxomethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5,5-dimethyl-2-[[4-(2-methylprop-2-enyl)piperazin-4-ium-1-carbonyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5,5-dimethyl-2-[[4-(2-methylprop-2-enyl)piperazin-4-ium-1-carbonyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5,5-dimethyl-2-[[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]carbonylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[[4-(2-methylallyl)piperazin-4-ium-1-carbonyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H29N3O4S/c1-13(2)11-22-6-8-23(9-7-22)19(25)21-17-16(18(24)26-5)14-10-20(3,4)27-12-15(14)28-17/h1,6-12H2,2-5H3,(H,21,25)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CQHBJSYUXUINOJ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19570262 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H30N3O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C[NH+]1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C[NH+]1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19570262 28 0 0 0 0 0 0 0 1 -1