40903 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 17 16 16 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 17 23 19 24 16 18 18 20 12 13 18 14 15 21 16 20 22 22 27 27 31 14 32 33 15 34 35 36 37 38 39 17 40 19 20 41 42 43 25 24 44 45 46 47 26 48 28 49 28 29 30 50 31 51 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 16 4 9 17 40 3 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 10.337 3.5 2.5 5.7161 4.5594 3.9609 6.2542 7.7428 5.0749 6.8069 8.5669 7.2047 6.048 7.949 6.7923 4.9718 4 5.5099 3.5 4.1671 8.4871 5.9409 2.5 2 5.9409 6.8069 7.673 7.673 8.5669 9.473 9.473 7.6926 6.9127 5.4727 5.7203 8.5243 8.2767 6.3044 7.0843 4.8126 8.073 8.9486 8.9012 1.9174 2.6077 1.525 1.525 5.404 6.8069 8.5597 10.0087 1.6117 -0.4281 1.304 -0.0207 -1.3098 3.0195 -1.667 -3.0027 1.6359 1.6359 1.6012 -1.3564 -2.6455 -2.0242 -3.3134 0.6472 0.438 -0.9992 1.304 2.041 -3.6706 2.1359 -0.4281 0.438 3.1359 3.6359 2.1359 3.1359 3.6706 3.1567 2.1151 -0.9738 -0.8094 -2.4143 -3.1719 -2.2555 -1.4978 -3.6959 -3.8603 0.048 -4.132 -4.0846 -3.2091 -0.6401 -1.0386 0.8365 0.0394 3.4459 4.2559 4.2905 3.4688 8 8 8 8 3 8 8 8 8 8 8 8 10 10 11 11 16 22 25 26 27 28 29 30 22 27 27 31 4 25 26 28 28 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07BB0006400000000000000000000000001000000002C58B1000000000058B1F800001E06000000000C02E5DB26B3B8DF081408A80223727C008280292107B00998203866D8886CE2C1BB919C3008688702E8E9271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-1-piperazinecarboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2<I>H</I>-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(7-chloranyl-1,8-naphthyridin-2-yl)-5-oxidanylidene-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylpiperazine-1-carboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-keto-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMXOUBDDDQUBKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.0696096 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20ClN5O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.0696096 31 1 0 1 0 0 0 0 1 -1