8071937 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 16 8 8 8 8 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 21 21 21 22 22 22 17 23 13 18 20 24 48 24 11 12 20 20 23 47 9 10 16 25 11 26 27 12 28 29 30 31 32 33 14 21 22 15 34 35 17 19 36 37 38 18 39 40 23 24 41 42 43 44 45 46 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 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 5.6783 3 7.2619 5.3211 6.9674 8.7619 7.2619 10.7619 10.2619 10.2619 9.2619 9.2619 3 3.866 4.732 11.7619 4.732 3.866 5.6783 7.7619 2 2.5 6.2619 5.9889 11.0719 10.1542 10.8445 10.8445 10.1542 8.6793 9.3695 9.3695 8.6793 4.2646 3.4675 11.7619 12.3819 11.7619 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 -1.4832 -1.1784 -2.4105 1.8211 1.2831 -1.5444 -0.6784 -1.5444 -2.4105 -0.6784 -2.4105 -0.6784 -0.1784 0.3216 -0.1784 -1.5444 -1.1784 -1.6784 0.1263 -1.5444 -0.1784 0.6876 -0.6784 1.0768 -2.0814 -3.021 -2.6225 -0.4664 -0.0678 -2.6225 -3.021 -0.0678 -0.4664 0.7965 0.7965 -2.1644 -1.5444 -0.9244 -2.1534 -2.1534 0.4416 -0.1784 -0.7984 0.9976 1.2246 0.3776 -0.1415 2.4105 8 8 8 8 8 1 1 15 15 19 17 23 17 19 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 505 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C4800000000000048018000001E04100800000D44E1D806038983C006088C0200D05800830080650819008811084CC888263AE0B4998651886EC603E8F967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylpiperidine-1-carbonyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[[(4-methyl-1-piperidinyl)-oxomethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylpiperidine-1-carbonyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylpiperidine-1-carbonyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylpiperidin-1-yl)carbonylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylpiperidine-1-carbonyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H24N2O4S/c1-10-4-6-19(7-5-10)16(22)18-14-13(15(20)21)11-8-17(2,3)23-9-12(11)24-14/h10H,4-9H2,1-3H3,(H,18,22)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZDPWWSLVGOAKS-UHFFFAOYSA-N 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 2021.05.07 352.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.14567842 24 0 0 0 0 0 0 0 1 -1