219030 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 16 11 8 8 8 7 7 7 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 1 7 -1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 23 23 23 24 24 24 25 25 25 3 9 10 17 24 19 25 9 11 29 9 12 13 22 26 13 27 28 12 15 16 14 17 21 19 30 20 31 18 22 23 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 9 10 -1 3 1 9 1 6 7 26 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 7.9939 6.721 8.4939 11.4939 2.866 6.4103 6.4103 9.9939 6.9939 8.4939 5.4641 5.4641 9.4939 9.9939 4.5981 4.5981 10.9939 11.4939 3.732 3.732 9.4939 10.9939 12.4939 12.4939 2 7.2756 8.6016 7.9113 6.6029 4.5981 4.5981 3.1951 8.957 9.1839 10.0309 11.3039 12.4939 13.1139 12.4939 12.4939 13.1139 12.4939 1.69 1.4631 2.31 0.0116 -1.7436 -0.8544 -0.8544 1.0116 0.8163 -0.7931 1.7436 0.0116 0.8776 0.5116 -0.4884 0.8776 0.0116 1.0116 -0.9884 0.0116 0.8776 0.5116 -0.4884 -0.8544 1.7436 0.8776 -0.8544 0.5116 0.5639 1.4882 1.0897 1.4057 1.6316 -1.6084 -0.7984 -0.5444 -1.3914 -1.1644 2.2806 0.2576 0.8776 1.4976 -1.4744 -0.8544 -0.2344 1.0485 0.2016 -0.0253 3 8 8 3 8 8 8 8 8 8 8 8 8 8 1 8 8 9 11 11 12 13 14 15 16 17 18 19 10 13 22 6 12 15 16 14 17 19 20 18 22 20 0 Compound Canonicalized 5 2007.10.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30204000000000000000000000000001600000003C400000000000005801C000001E04100000000C0CC5DE06BFC692C8140AA00334674440CA882071223008D8A03E7C988C6662E4B19B9430286ED01BC8E827B050030E00400002000000200080000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8,17,20H,9H2,1-4H3;/q-1;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOIWYODMTXDBRG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.11230696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N3NaO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.11230696 25 2 0 2 0 0 0 0 2 -1