22333442 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 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 1 2 2 3 3 4 5 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 19 19 19 20 20 20 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 12 17 9 13 18 27 18 24 17 24 39 19 22 23 21 24 50 10 14 15 11 29 30 12 16 13 31 32 33 34 35 36 37 38 17 18 20 40 41 21 42 43 44 45 25 46 47 26 48 49 51 52 53 54 55 56 28 57 58 59 60 61 1 1 1 1 1 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 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 5.6783 3 5.3211 6.9674 7.2619 7.2619 11.7619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 10.7619 10.2619 9.2619 12.2619 12.2619 7.7619 13.2619 13.2619 5.6318 4.9639 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 10.1793 10.8695 10.8445 10.1542 8.6793 9.3695 11.6793 12.3695 12.3695 11.6793 9.0719 13.2619 13.8819 13.2619 13.2619 13.8819 13.2619 6.1787 6.0143 5.4254 4.5498 4.5024 -1.1699 -0.8651 2.1344 1.5963 -2.0972 -0.3651 -2.9632 -1.2312 0.1349 0.6349 0.1349 -0.8651 -1.3651 0.1349 1.0009 0.4396 -0.3651 1.3901 -2.9632 -2.0972 -2.0972 -3.8292 -2.0972 -1.2312 -3.8292 -2.0972 3.0849 3.8292 1.1098 1.1098 -1.8401 -1.8401 0.7549 0.1349 -0.4851 1.3109 1.5378 0.6909 0.1718 -3.1753 -3.5738 -1.8851 -1.4866 -2.3092 -2.7078 -4.0413 -4.4398 -1.4866 -1.8851 -0.6942 -4.4492 -3.8292 -3.2092 -2.7172 -2.0972 -1.4772 2.7929 3.5728 4.2433 4.2907 3.4152 8 8 8 8 8 1 1 11 11 16 12 17 12 16 17 0 Compound Canonicalized 5 2019.01.04 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 6 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 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 ethyl 2-[3-(diethylamino)propylcarbamoylamino]-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-[[[3-(diethylamino)propylamino]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(diethylamino)propylcarbamoylamino]-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 ethyl 2-[3-(diethylamino)propylcarbamoylamino]-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 ethyl 2-[3-(diethylamino)propylcarbamoylamino]-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-[3-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DMZOOLSDAYMLBG-UHFFFAOYSA-N 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 2021.05.07 411.21917772 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H33N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(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 CCN(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 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21917772 28 0 0 0 0 0 0 0 1 -1