31886863 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 60 61 62 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 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 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 22 22 23 23 23 24 24 24 27 27 27 28 28 28 13 21 9 14 25 27 25 26 12 18 19 31 21 26 56 22 26 57 10 15 16 11 29 30 13 17 20 32 33 14 34 35 36 37 38 39 40 41 21 25 23 42 43 24 44 45 22 46 47 48 49 50 51 52 53 54 55 28 58 59 60 61 62 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 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 60 61 62 5.6783 3 5.3211 6.9674 7.2619 11.7619 7.2619 8.7619 3 3.866 4.732 10.7619 4.732 3.866 2 2.5 5.6783 12.7619 11.7619 10.2619 6.2619 9.2619 13.2619 10.8959 5.9889 7.7619 5.6318 4.9639 4.2646 3.4675 11.7619 10.1793 10.8695 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 13.3445 12.6542 11.9739 12.3725 10.8445 10.1542 8.6793 9.3695 12.7249 13.5719 13.7988 10.5859 10.3589 11.2059 7.5719 9.0719 6.1787 6.0143 5.4254 4.5498 4.5024 -0.8529 -0.5482 2.4514 1.9133 -1.7802 -2.6462 -0.0482 -0.9142 0.4518 0.9518 0.4518 -2.6462 -0.5482 -1.0482 0.4518 1.3179 0.7566 -2.6462 -3.6462 -1.7802 -0.0482 -1.7802 -3.5122 -4.1462 1.7071 -0.9142 3.4019 4.1462 1.4268 1.4268 -2.0262 -2.8583 -3.2568 -1.5231 -1.5231 1.0718 0.4518 -0.1682 1.6279 1.8548 1.0079 -2.4342 -2.0356 -4.2288 -3.5386 -1.5682 -1.1696 -1.9922 -2.3908 -3.8222 -4.0492 -3.2022 -3.6093 -4.4562 -4.6832 0.4888 -0.3772 3.1099 3.8898 4.5603 4.6077 3.7322 8 8 8 8 8 1 1 11 11 17 13 21 13 17 21 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000120000000240000000000000048018000001E04100000000C44E1D806038983C004088C0200D05800830080650819008891084CC888263AE0F4998611886ED603E8E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]propyl-diethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-oxomethyl]amino]propyl-diethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]propyl-diethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]propyl-diethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]propyl-diethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-carbethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]propyl-diethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H33N3O4S/c1-6-23(7-2)11-9-10-21-19(25)22-17-16(18(24)26-8-3)14-12-20(4,5)27-13-15(14)28-17/h6-13H2,1-5H3,(H2,21,22,25)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DMZOOLSDAYMLBG-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.22700275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H34N3O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCCNC(=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)CCCNC(=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 2021.05.07 412.22700275 28 0 0 0 0 0 0 0 1 -1