654798 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 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 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 6 7 7 7 8 9 9 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 20 20 21 21 22 24 24 25 25 26 27 28 28 28 29 29 29 21 23 11 14 12 15 22 28 19 26 29 8 20 23 10 10 23 12 16 17 16 18 19 15 30 31 32 33 34 18 35 36 21 22 24 37 38 25 27 39 26 40 27 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 5.5623 10.7863 10.7863 5.269 7.2943 2.9511 3.7827 3.1136 4.5917 3.6136 9.8924 9.8924 8.1604 11.6924 11.6924 9.0264 9.0264 8.1604 7.2943 3.5748 6.4283 4.3179 4.6962 2.6237 4.11 3.159 2.4158 6.0121 2 11.9015 12.3033 12.3033 11.9015 9.0264 9.0264 7.6234 6.8268 6.0298 2.163 4.5708 1.8262 5.5973 6.4729 6.427 1.8084 1.4103 2.1916 1.0468 1.0122 3.0815 -0.1982 0.0468 -2.7725 1.1401 1.8832 2.5414 2.7493 1.5468 2.5468 1.5468 1.526 2.5677 1.0468 3.0468 2.5468 1.0468 0.162 1.5468 -0.5072 1.5468 -0.1471 -1.4853 -1.7943 -1.1252 -0.8673 -3.0815 0.9423 1.6321 2.4616 3.1514 0.4268 3.6668 2.8568 2.0218 2.0218 0.2678 -1.9002 -1.3168 -1.328 -1.2821 -0.4065 -2.4918 -3.2731 -3.6712 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 11 11 12 13 13 17 20 20 22 24 25 26 8 23 10 10 23 12 16 17 16 18 18 22 24 25 27 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000016000000034608000000000000091D000001E04080000000C0CA5D802B3D686080408AA02A4526400821C236522901D880107ECC88F2732E4BD9B87392AE5C0175AE9A7BAECBCCE2040010800005000408002100000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)-5-tetrazolyl]thio]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]thio]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N4O5S/c1-25-13-4-5-14(17(10-13)26-2)23-19(20-21-22-23)29-11-15(24)12-3-6-16-18(9-12)28-8-7-27-16/h3-6,9-10H,7-8,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXFJTWULUGMFQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.09979086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)C3=CC4=C(C=C3)OCCO4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)C3=CC4=C(C=C3)OCCO4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.09979086 29 0 0 0 0 0 0 0 1 -1