22333441 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 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 22 22 22 25 25 25 26 26 26 27 27 27 14 21 9 17 23 24 26 24 12 13 22 15 16 23 21 23 48 10 19 20 11 28 29 14 18 15 30 31 16 32 33 17 34 35 36 37 38 39 21 24 40 41 42 43 44 45 25 46 47 49 50 51 27 52 53 54 55 56 1 1 1 1 2 1 1 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 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 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 5.6783 3 7.2619 5.3211 6.9674 10.7619 8.7619 7.2619 3 3.866 4.732 10.2619 10.2619 4.732 9.2619 9.2619 3.866 5.6783 2 2.5 6.2619 11.7619 7.7619 5.9889 12.2619 5.6318 4.9639 4.2646 3.4675 10.1542 10.8445 10.8445 10.1542 8.6793 9.3695 9.3695 8.6793 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 12.3445 11.6542 7.5719 11.7249 12.5719 12.7988 6.1787 6.0143 5.4254 4.5498 4.5024 -2.0359 -1.7312 -2.9632 1.2684 0.7303 -2.0972 -2.0972 -1.2312 -0.7312 -0.2312 -0.7312 -2.9632 -1.2312 -1.7312 -2.9632 -1.2312 -2.2312 -0.4264 -0.7312 0.1349 -1.2312 -2.0972 -2.0972 0.5241 -2.9632 2.2189 2.9632 0.2438 0.2438 -3.5738 -3.1753 -1.0191 -0.6206 -3.1753 -3.5738 -0.6206 -1.0191 -2.7061 -2.7061 -0.1112 -0.7312 -1.3512 0.4449 0.6718 -0.1751 -1.8851 -1.4866 -0.6942 -3.2732 -3.5002 -2.6532 1.9269 2.7068 3.3773 3.4247 2.5492 8 8 8 8 8 1 1 11 11 18 14 21 14 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001200000002C4800000000000048018000001E04100000000C44E1D806038983C004088C0200D05800830080650819008811084CC888663AE0B4999611886EC603E8E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(4-ethylpiperazine-1-carbonyl)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 2021.10.14 2-[[(4-ethyl-1-piperazinyl)-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 2021.10.14 ethyl 2-[(4-ethylpiperazine-1-carbonyl)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 2021.10.14 ethyl 2-[(4-ethylpiperazine-1-carbonyl)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 2021.10.14 ethyl 2-[(4-ethylpiperazin-1-yl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H29N3O4S/c1-5-21-7-9-22(10-8-21)18(24)20-16-15(17(23)25-6-2)13-11-19(3,4)26-12-14(13)27-16/h5-12H2,1-4H3,(H,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMOXIPZKCJENHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.18787759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H29N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.18787759 27 0 0 0 0 0 0 0 1 -1