41069062 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 16 8 8 8 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 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 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 29 29 29 30 30 30 15 24 12 16 28 29 25 26 27 27 28 20 21 25 22 23 28 24 26 49 13 17 18 14 31 32 15 19 16 33 34 35 36 37 38 39 40 24 27 22 41 42 23 43 44 45 46 47 48 26 30 50 51 52 53 54 1 1 1 1 1 1 2 2 1 2 2 1 1 1 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 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 5.6783 3 11.7619 9.2619 7.2619 5.3211 6.9674 10.2619 9.2619 10.2619 7.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 10.2619 8.7619 10.7619 9.2619 6.2619 8.7619 7.7619 5.9889 10.7619 12.2619 13.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 10.8445 10.1542 8.2869 8.2869 11.2368 11.2368 8.6793 9.3695 7.5719 11.6793 12.3695 13.2619 13.8819 13.2619 0.5436 0.8483 -2.9818 1.3483 -0.3838 3.8478 3.3098 -3.8478 -0.3838 -2.1158 1.3483 1.8483 2.3483 1.8483 0.8483 0.3483 1.8483 2.7143 2.153 -0.3838 -1.2498 -1.2498 -2.1158 1.3483 0.4823 0.4823 3.1035 -2.9818 -3.8478 -3.8478 2.8232 2.8232 -0.1266 -0.1266 2.4683 1.8483 1.2283 3.0243 3.2513 2.4043 -0.1717 0.2268 -0.8512 -1.6483 -1.6483 -0.8512 -2.3279 -2.7264 1.8852 -4.0599 -4.4584 -4.4678 -3.8478 -3.2278 8 8 8 8 8 1 1 14 14 19 15 24 15 19 24 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C4800000000000048018000001E04100000000C44E1D806028983C004088C0201D05800830080650819008811884CC808663AE0B4B99E118866C601E8E947987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-acetyl]amino]-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 2021.05.07 2-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1,2-dioxoethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanylidene-ethanoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-carbethoxypiperazino)-2-keto-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3O7S/c1-4-28-18(27)22-7-5-21(6-8-22)16(24)14(23)20-15-13(17(25)26)11-9-19(2,3)29-10-12(11)30-15/h4-10H2,1-3H3,(H,20,23)(H,25,26)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KOFRNRJMKWZBMR-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.13349629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N3O7S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.13349629 30 0 0 0 0 0 0 0 1 -1