19653872 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 52 53 16 16 8 8 7 7 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 13 14 17 19 26 19 10 11 13 13 14 40 8 9 12 28 10 29 30 11 31 32 33 34 35 36 37 38 39 15 16 19 17 18 20 21 22 41 42 43 23 44 24 45 25 46 25 47 48 27 49 50 51 52 53 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 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 48 49 50 51 52 53 6.859 5.936 3.159 2.6237 5.993 5.127 5.993 5.127 6.859 5.127 6.859 5.993 5.993 5.127 4.3179 4.627 5.627 4.0392 3.3669 6.2147 3.0446 4.4459 2.4569 3.8581 2.8636 2.2079 2 6.5299 4.9149 4.5164 7.4696 7.0711 4.5164 4.9149 7.0711 7.4696 6.613 5.993 5.373 4.59 5.7132 6.5792 6.7163 2.7925 5.0625 1.8403 4.1103 2.4992 1.5883 2.1216 2.6064 1.8711 1.3936 0.2852 -1.3026 -0.0154 -1.6627 1.7852 0.2852 3.7852 3.2852 3.2852 2.2852 2.2852 4.7852 0.7852 -0.7148 -1.3026 -2.2536 -2.2536 -3.0626 -0.9936 -3.0626 -2.9581 -3.9762 -3.7671 -4.7852 -4.6807 0.2936 1.2718 4.0952 3.8678 3.1776 3.1776 3.8678 2.3929 1.7026 1.7026 2.3929 4.7852 5.4052 4.7852 0.5952 -3.4271 -3.5642 -2.6982 -2.3917 -4.041 -3.7023 -5.3516 -5.1823 0.272 -0.3204 1.4007 1.8782 1.1428 8 8 8 8 8 8 8 8 8 8 8 2 2 14 15 16 18 18 21 22 23 24 14 17 15 16 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B30006000000000000000000000000001200000003C400000000000000001C000001E04100000000D00E1D806338983C004088C0220D24800830080650819088811084CC888263AE0B5998631886EC003E8E96798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-[[(4-methyl-1-piperidinyl)-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)carbothioylamino]-4-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26N2O2S2/c1-4-25-20(24)18-17(16-8-6-5-7-9-16)15(3)27-19(18)22-21(26)23-12-10-14(2)11-13-23/h5-9,14H,4,10-13H2,1-3H3,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MJJVZVATZPXGBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14357042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N2O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCC(CC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCC(CC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14357042 27 0 0 0 0 0 0 0 1 -1