16193817 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 16 16 8 8 8 8 7 7 6 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 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 31 3 4 14 18 15 17 16 30 31 9 10 16 11 12 21 11 32 33 12 34 35 36 37 38 39 14 15 20 40 41 19 17 20 19 22 23 42 24 25 26 43 27 44 28 45 29 46 27 47 48 30 49 30 50 51 52 53 2 2 1 1 1 1 2 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 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 51 52 53 10.7619 8.0836 11.2619 11.7619 6 3 6 5 5 6.5 4.5 6 9.0298 9.8958 9.0298 6.5 7.5 10.7619 9.8958 8.0836 4.5 11.6719 9.8798 3.5 5 11.6799 10.7778 3 4.5 3.5 2 5.1077 4.4174 6.975 6.975 4.025 4.025 5.8923 6.5826 9.4973 10.2944 7.891 12.2052 9.3393 3.19 5.62 12.218 10.7754 2.38 4.81 2 1.38 2 1.2465 2.5512 0.3804 1.2465 2.6125 -4.3157 0.8804 -0.8516 0.8804 0.0144 0.0144 -0.8516 1.2465 0.7465 2.2465 1.7465 1.7465 2.2465 2.7465 0.9417 -1.7176 2.7533 3.788 -1.7176 -2.5837 3.7949 4.3157 -2.5837 -3.4497 -3.4497 -4.3157 1.491 1.0925 -0.3841 0.4129 0.4129 -0.3841 -1.4622 -1.0637 0.2715 0.2715 0.3524 2.4371 4.0917 -1.1807 -2.5837 4.1028 4.9357 -2.5837 -3.9866 -3.6957 -4.3157 -4.9357 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 17 18 18 19 21 21 22 23 24 25 26 28 29 15 17 15 20 20 19 22 23 24 25 26 27 28 29 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 754 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001200000003C688100000000004891D000001E04000000000C0CC5D806B2C78300040A8C0225525070C30880252A104888190E6CC80C6632E4B59B94312864C611E8E987B8C8C08E00400000000400000080000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)-1-piperazinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-dioxo-4<I>H</I>-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5,5-bis(oxidanylidene)-4H-thieno[3,2-c]thiochromen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-diketo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVIJPELUPZUEJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.10209953 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.10209953 31 0 0 0 0 0 0 0 1 -1