29057281 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 16 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 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 -1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 25 25 17 23 10 18 24 25 50 26 26 13 14 22 15 16 24 23 24 47 11 20 21 12 27 28 17 19 15 29 30 16 31 32 33 34 35 36 18 37 38 23 26 39 40 41 42 43 44 25 45 46 48 49 1 1 1 1 2 1 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 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 5.6783 3 7.2619 13.2619 5.3211 6.9674 10.7619 8.7619 7.2619 3 3.866 4.732 10.2619 10.2619 9.2619 9.2619 4.732 3.866 5.6783 2 2.5 11.7619 6.2619 7.7619 12.2619 5.9889 4.2646 3.4675 10.8445 10.1542 10.1542 10.8445 9.3695 8.6793 8.6793 9.3695 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 12.3445 11.6542 7.5719 11.6793 12.3695 13.5719 -0.92 -0.6153 -1.8473 -1.8473 2.3843 1.8462 -0.9813 -0.9813 -0.1153 0.3847 0.8847 0.3847 -0.1153 -1.8473 -0.1153 -1.8473 -0.6153 -1.1153 0.6894 0.3847 1.2507 -0.9813 -0.1153 -0.9813 -1.8473 1.64 1.3597 1.3597 0.0968 0.4953 -2.4579 -2.0594 0.4953 0.0968 -2.0594 -2.4579 -1.5902 -1.5902 1.0047 0.3847 -0.2353 1.5607 1.7877 0.9407 -0.7693 -0.3707 0.4217 -2.0594 -2.4579 -2.3843 8 8 8 8 8 1 1 12 12 19 17 23 17 19 23 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C4800000000000048018000001E04100800000C44E1D806038983C006088C0200D05800830080650819008811084CC88A763AE0B4999611886EC603F8E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(2-hydroxyethyl)piperazine-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 2021.05.07 2-[[[4-(2-hydroxyethyl)-1-piperazinyl]-oxomethyl]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-[[4-(2-hydroxyethyl)piperazine-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 2021.05.07 2-[[4-(2-hydroxyethyl)piperazine-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 2021.05.07 2-[[4-(2-hydroxyethyl)piperazin-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 2021.05.07 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]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/C17H25N3O5S/c1-17(2)9-11-12(10-25-17)26-14(13(11)15(22)23)18-16(24)20-5-3-19(4-6-20)7-8-21/h21H,3-10H2,1-2H3,(H,18,24)(H,22,23)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CWVNFYUUWXAJTJ-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.14366705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H24N3O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)N3CCN(CC3)CCO)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)N3CCN(CC3)CCO)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.14366705 26 0 0 0 0 0 0 0 1 -1