4594 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 16 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 1 1 2 2 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 14 15 15 16 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 24 24 24 3 8 11 13 23 20 24 11 12 27 11 14 9 18 9 25 26 10 13 16 14 17 15 19 18 22 28 29 30 20 31 32 21 33 21 34 35 36 37 38 39 40 41 42 43 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 8 11 -1 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 7.9939 11.4939 8.4939 2.866 6.4103 6.4103 9.9939 8.4939 9.4939 9.9939 6.9939 5.4641 10.9939 5.4641 11.4939 9.4939 4.5981 10.9939 4.5981 3.732 3.732 12.4939 12.4939 2 7.9113 8.6016 6.6029 10.0309 9.1839 8.957 4.5981 11.3039 4.5981 3.1951 12.4939 13.1139 12.4939 12.4939 13.1139 12.4939 1.69 1.4631 2.31 0.169 1.035 1.035 1.169 0.9737 -0.6357 -1.563 -0.697 -0.697 0.169 0.169 0.669 0.169 -0.331 -0.697 1.035 1.169 -1.563 -0.831 0.669 -0.331 -0.697 1.035 0.669 -0.9091 -1.3076 1.563 1.345 1.572 0.725 1.789 -2.1 -1.451 -0.641 -1.317 -0.697 -0.077 0.415 1.035 1.655 1.2059 0.359 0.1321 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 5 5 6 6 7 7 9 10 12 12 13 14 15 17 19 20 8 11 12 11 14 9 18 10 13 14 17 15 19 18 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C400000000000005801FC00001E04100000000C0CC5DE06BFD6B6C9940AA00334676440CADA2DF132B009D9203E7C988C6EE2E4B99B9430286ED01BC8E827B050030E00400002000000200080000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19N3O3S/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/h5-8H,9H2,1-4H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUBDBMMJDZJVOS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.11471265 24 1 0 1 0 0 0 0 1 2