17586266 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 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 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 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 26 27 28 28 29 29 29 30 30 31 14 23 11 15 24 25 29 25 26 27 31 19 20 24 21 22 26 23 24 50 12 17 18 13 32 33 14 16 15 34 35 23 25 36 37 38 39 40 41 21 42 43 22 44 45 46 47 48 49 27 28 30 51 52 53 54 31 55 56 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 12.2619 13.2564 8.7619 10.7619 7.2619 3 3.866 4.732 4.732 3.866 5.6783 2 2.5 9.2619 9.2619 10.2619 10.2619 6.2619 7.7619 5.9889 11.7619 12.2619 11.8551 5.6318 12.5983 13.4643 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 8.6793 9.3695 9.3695 8.6793 10.1542 10.8445 10.8445 10.1542 7.5719 11.2487 6.2211 5.8244 5.0424 12.5335 14.0307 -0.8724 -0.5677 -1.7997 2.4319 1.8938 -0.0677 -1.9042 -0.9337 -0.9337 -0.0677 0.4323 0.9323 0.4323 -0.5677 -1.0677 0.7371 0.4323 1.2983 -1.7997 -0.0677 -1.7997 -0.0677 -0.0677 -0.9337 1.6876 -0.9337 -1.7997 -2.7133 3.3824 -3.3824 -2.8824 1.4073 1.4073 -1.5426 -1.5426 1.0523 0.4323 -0.1877 1.6084 1.8353 0.9884 -2.0118 -2.4103 0.5429 0.1444 -2.4103 -2.0118 0.1444 0.5429 0.4693 -2.8422 3.1898 3.9717 3.575 -3.999 -3.1346 8 8 8 8 8 8 8 8 8 8 1 1 7 7 13 13 16 27 28 30 14 23 27 31 14 16 23 28 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 711 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B38004000000000000000000000000001224000002C480000000000004801E000001E04100000000C44E1D806338D83C004488C02A9D2D802830880652819088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E7987F1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[4-(2-furoyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C21H25N3O6S/c1-21(2)11-13-15(12-30-21)31-17(16(13)19(26)28-3)22-20(27)24-8-6-23(7-9-24)18(25)14-5-4-10-29-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,27) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 RCPYAKUUYNZYIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 447.146407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H25N3O6S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 447.5047 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 130 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 447.146407 31 0 0 0 0 0 0 0 1 4