56642861 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 16 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 20 20 21 22 22 23 23 24 9 18 19 20 24 8 14 6 19 37 21 8 9 10 12 13 11 25 15 16 15 26 14 27 17 28 29 30 31 32 33 34 19 35 36 21 22 38 23 39 24 40 41 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 6 -1 5 21 20 38 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 5.5301 5.5301 7.3192 5.5301 7.2622 7.2622 4.6641 4.6641 5.5301 3.7702 2.8641 3.7702 6.3961 6.3961 2.8641 2 7.2622 6.3961 6.3961 8.1282 8.1282 8.9372 8.6282 7.6282 3.7773 3.7773 6.9331 2.3284 2.3121 1.4643 1.6879 6.9522 7.7991 7.5722 6.6082 7.0067 7.7991 8.6651 9.5269 8.9926 7.2638 -1.5021 0.4979 3.5857 -4.5021 0.4979 1.4979 -3.0021 -4.0021 -2.5021 -2.4674 -2.9813 -4.5367 -3.0021 -4.0021 -4.0229 -2.4779 -4.5021 -1.0021 -0.0021 2.9979 1.9979 3.5857 4.5367 4.5367 -1.8475 -5.1567 -2.6921 -4.335 -1.9422 -2.1659 -3.0137 -5.039 -4.8121 -3.9652 -1.5847 -0.8944 0.1879 1.6879 3.3941 5.0383 5.0383 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 7 8 9 10 11 12 13 20 22 23 20 24 8 14 8 9 10 12 13 11 15 15 14 22 23 24 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30004000000000000000000000000001200000003C4000000000000000B1FC00001E04180000000C0CE5DE06B2C5F26A1448A803BD73D404928820252A301A9839366CD80C26F2E4B59B86392CE4D811E8E9879880C00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-dimethyl-4-quinolyl)sulfanyl]-N-[(E)-2-furylmethyleneamino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-dimethyl-4-quinolinyl)thio]-N-[(E)-2-furanylmethylideneamino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylquinolin-4-yl)sulfanyl-<I>N</I>-[(<I>E</I>)-furan-2-ylmethylideneamino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmethylideneamino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmethylideneamino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-dimethyl-4-quinolyl)thio]-N-[(E)-2-furfurylideneamino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O2S/c1-12-5-6-16-15(8-12)17(9-13(2)20-16)24-11-18(22)21-19-10-14-4-3-7-23-14/h3-10H,11H2,1-2H3,(H,21,22)/b19-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGUXNVMJWVMTQC-VXLYETTFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.10414797 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)NN=CC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)N/N=C/C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.10414797 24 0 0 0 1 1 0 0 1 -1