19654104 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 54 55 56 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 14 15 18 20 27 20 10 11 14 14 15 43 9 10 12 29 9 11 13 30 31 32 33 34 35 36 37 38 39 40 41 42 16 17 20 18 19 21 22 23 44 45 46 24 47 25 48 26 49 26 50 51 28 52 53 54 55 56 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 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 7 9 10 12 29 3 1 8 9 11 13 30 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 46 47 48 49 50 51 52 53 54 55 56 6.859 5.936 3.159 2.6237 5.993 5.127 5.127 6.859 5.993 5.127 6.859 4.2609 7.725 5.993 5.127 4.3179 4.627 5.627 4.0392 3.3669 6.2147 4.4459 3.0446 3.8581 2.4569 2.8636 2.2079 2 5.127 7.3959 6.3915 5.5944 4.5164 4.9149 7.0711 7.4696 4.5709 3.724 3.9509 8.035 8.262 7.415 4.59 5.7132 6.5792 6.7163 5.0625 2.7925 4.1103 1.8403 2.4992 1.5883 2.1216 2.6064 1.8711 1.3936 0.7852 -0.8026 0.4846 -1.1627 2.2852 0.7852 3.7852 3.7852 4.2852 2.7852 2.7852 4.2852 4.2852 1.2852 -0.2148 -0.8026 -1.7536 -1.7536 -2.5626 -0.4936 -2.5626 -3.4762 -2.4581 -4.2852 -3.2671 -4.1807 0.7936 1.7718 4.4052 3.4752 4.7602 4.7602 2.8929 2.2026 2.2026 2.8929 4.8222 4.5952 3.7483 3.7483 4.5952 4.8222 1.0952 -2.9271 -3.0642 -2.1982 -3.541 -1.8917 -4.8516 -3.2023 -4.6823 0.772 0.1796 1.9007 2.3782 1.6428 8 8 3 3 8 8 8 8 8 8 8 8 8 2 2 7 8 15 16 17 19 19 22 23 24 25 15 18 12 13 16 17 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B30006000000000000000000000000001200000003C400000000000000001C000001E04100000000D00E1D806338983C004088C0220D24800830080650819088811084CC888263AE0B5998631886EC003E8E96798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(3,5-dimethyl-1-piperidinyl)-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3,5-dimethylpiperidin-1-yl)carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3,5-dimethylpiperidine-1-carbothioyl)amino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O2S2/c1-5-26-21(25)19-18(17-9-7-6-8-10-17)16(4)28-20(19)23-22(27)24-12-14(2)11-15(3)13-24/h6-10,14-15H,5,11-13H2,1-4H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIEJIEFWOPKLHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.15922049 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC(CC(C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC(CC(C3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.15922049 28 2 0 2 0 0 0 0 1 -1