16419785 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 16 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 6 6 7 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 30 14 23 11 15 24 25 26 27 30 19 20 24 21 22 26 23 24 49 25 50 51 12 17 18 13 31 32 14 16 15 33 34 23 25 35 36 37 38 39 40 21 41 42 22 43 44 45 46 47 48 27 28 29 52 30 53 54 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.6783 3 7.2619 6.9674 12.2619 13.2564 8.7619 10.7619 7.2619 5.3211 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 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 5.5137 4.7144 11.2487 12.5335 14.0307 -0.6918 -0.3871 -1.6191 2.0744 0.1129 -1.7236 -0.7531 -0.7531 0.1129 2.6125 0.6129 1.1129 0.6129 -0.3871 -0.8871 0.9177 0.6129 1.479 -1.6191 0.1129 -1.6191 0.1129 0.1129 -0.7531 1.8682 -0.7531 -1.6191 -2.5327 -3.2018 -2.7018 1.5879 1.5879 -1.362 -1.362 1.2329 0.6129 -0.0071 1.789 2.0159 1.169 -1.8312 -2.2297 0.7235 0.325 -2.2297 -1.8312 0.325 0.7235 0.6499 3.2018 2.4846 -2.6616 -3.8184 -2.954 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 13 16 27 28 29 14 23 27 30 14 16 23 28 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 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 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 00000371E07BB8004000000000000000000000000001224000002C480000000000004801E000001E04100000000C44E1D806338583C004488C02A952D002830880652819088811CE4CC88E663AE4F5BF9719A8ECC613F8E9E7985F124E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-[2-furanyl(oxo)methyl]-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(2-furoyl)piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N4O5S/c1-20(2)10-12-14(11-29-20)30-17(15(12)16(21)25)22-19(27)24-7-5-23(6-8-24)18(26)13-4-3-9-28-13/h3-4,9H,5-8,10-11H2,1-2H3,(H2,21,25)(H,22,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPHLQBSDRUOQBM-UHFFFAOYSA-N 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 2021.05.07 432.14674105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.14674105 30 0 0 0 0 0 0 0 1 -1