51524824 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 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 4 -1 1 1 2 2 3 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 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 24 24 26 26 27 27 28 28 29 29 30 16 22 9 17 23 25 25 12 13 21 14 15 23 22 23 51 10 19 20 11 31 32 16 18 14 33 34 15 35 36 37 38 39 40 17 41 42 22 25 43 44 45 46 47 48 24 49 50 26 27 28 52 29 53 30 54 30 55 56 1 1 1 1 2 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 2 1 1 1 2 1 2 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 9.2619 9.2619 4.732 3.866 5.6783 2 2.5 11.7619 6.2619 7.7619 12.2619 5.9889 11.7619 13.2619 12.2619 13.7619 13.2619 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 11.1419 13.5719 11.9519 14.3819 13.5719 -0.3225 -0.0177 -1.2498 2.9818 2.4438 -0.3838 -0.3838 0.4823 0.9823 1.4823 0.9823 0.4823 -1.2498 0.4823 -1.2498 -0.0177 -0.5177 1.287 0.9823 1.8483 -0.3838 0.4823 -0.3838 -1.2498 2.2375 -2.1158 -1.2498 -2.9818 -2.1158 -2.9818 1.9572 1.9572 0.6943 1.0929 -1.8604 -1.4618 1.0929 0.6943 -1.4618 -1.8604 -0.9927 -0.9927 1.6023 0.9823 0.3623 2.1583 2.3852 1.5383 -0.1717 0.2268 1.0192 -2.1158 -0.7128 -3.5188 -2.1158 -3.5188 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 18 24 24 26 27 28 29 16 22 16 18 22 26 27 28 29 30 30 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 1 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 00000371E07B38004000000000000000000000000001200000003C488000000000004801C000001E04100000000C44E1D806338983C004088C0220D25800830080650819088811084CC888663AE0B5999631886EC603E8E96798FC1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-benzylpiperazine-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 5,5-dimethyl-2-[[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]amino]-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-benzylpiperazine-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-benzylpiperazine-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 5,5-dimethyl-2-[[4-(phenylmethyl)piperazin-1-yl]carbonylamino]-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-benzylpiperazine-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/C22H27N3O4S/c1-22(2)12-16-17(14-29-22)30-19(18(16)20(26)27)23-21(28)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,23,28)(H,26,27)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQSICJYBEGFVSH-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16440249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N3O4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 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)CC4=CC=CC=C4)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)CC4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16440249 30 0 0 0 0 0 0 0 1 -1