31886858 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 59 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 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 1 1 6 1 1 1 2 2 3 3 4 5 6 6 6 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 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 26 26 26 27 27 27 12 20 9 13 24 26 24 25 17 18 19 30 20 25 47 21 25 54 10 14 15 11 28 29 12 16 13 31 32 33 34 35 36 37 38 20 24 21 39 40 22 41 42 23 43 44 45 46 48 49 50 51 52 53 27 55 56 57 58 59 1 1 1 1 1 1 2 2 1 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 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 59 5.6783 3 5.3211 6.9674 7.2619 10.7619 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 10.2619 11.2619 11.6279 6.2619 9.2619 12.2619 11.6279 5.9889 7.7619 5.6318 4.9639 4.2646 3.4675 10.2249 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 10.8445 10.1542 10.6793 11.3695 11.84 12.2385 8.6793 9.3695 7.5719 12.2619 12.8819 12.2619 12.2479 11.6279 11.0079 9.0719 6.1787 6.0143 5.4254 4.5498 4.5024 -1.1699 -0.8651 2.1344 1.5963 -2.0972 -2.9632 -0.3651 -1.2312 0.1349 0.6349 0.1349 -0.8651 -1.3651 0.1349 1.0009 0.4396 -2.0972 -3.8292 -2.4632 -0.3651 -2.0972 -3.8292 -1.4632 1.3901 -1.2312 3.0849 3.8292 1.1098 1.1098 -3.2732 -1.8401 -1.8401 0.7549 0.1349 -0.4851 1.3109 1.5378 0.6909 -1.8851 -1.4866 -4.0413 -4.4398 -3.0458 -2.3556 -2.3092 -2.7078 0.1718 -4.4492 -3.8292 -3.2092 -1.4632 -0.8432 -1.4632 -0.6942 2.7929 3.5728 4.2433 4.2907 3.4152 8 8 8 8 8 1 1 11 11 16 12 20 12 16 20 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000120000000240000000000000048018000001E04100000000C44E1D806038983C004088C0200D05800830080650819008891084CC888663AE0B4999611886ED603E8E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-oxomethyl]amino]ethyl-diethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-carbethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H31N3O4S/c1-6-22(7-2)10-9-20-18(24)21-16-15(17(23)25-8-3)13-11-19(4,5)26-12-14(13)27-16/h6-12H2,1-5H3,(H2,20,21,24)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBUDWAVVCWSMIX-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.21135268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H32N3O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.21135268 27 0 0 0 0 0 0 0 1 -1