54711207 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 16 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 23 11 37 8 8 9 13 6 7 24 25 8 11 10 26 27 12 14 15 28 29 12 30 16 17 18 31 32 33 19 34 20 35 21 36 22 38 22 39 23 40 41 42 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 3.4782 5.3147 7.0468 5.3147 7.0468 6.1808 7.0468 6.1808 4.4487 7.9128 5.3147 4.4487 5.3147 3.5827 7.9128 6.1808 4.4487 2.6691 6.1808 4.4487 2 5.3147 2.5 7.2588 7.6574 6.8347 6.4362 8.1249 8.5234 3.9118 8.5328 7.9128 7.2928 6.7177 3.9118 2.5402 4.7778 6.7177 3.9118 1.3834 5.3147 2.2478 -1.7445 2.25 -0.75 -0.75 1.25 0.75 2.25 -0.25 -0.25 2.75 1.25 0.75 -1.75 -0.75 3.75 -2.25 -2.25 -0.3433 -3.25 -3.25 -1.0864 -3.75 -1.9524 0.6674 1.3577 2.8326 2.1423 2.1674 2.8577 1.06 3.75 4.37 3.75 -1.94 -1.94 0.2632 2.56 -3.56 -3.56 -1.0216 -4.37 -2.5188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 9 11 13 13 14 16 17 18 19 20 21 14 23 8 9 8 11 12 12 16 17 18 19 20 21 22 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07A300040000000000000000000000000012000000030400000000000000001C000001E04000800000C0C85D000B2C1830002088C0225525000830080212A104888190064C8082432E09191843008608400E8D9071808000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1-phenyl-6-(2-thienyl)pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1-phenyl-6-thiophen-2-yl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1-phenyl-6-thiophen-2-ylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1-phenyl-6-thiophen-2-ylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-oxidanyl-1-phenyl-6-thiophen-2-yl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-4-hydroxy-1-phenyl-6-(2-thienyl)-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19NO2S/c1-2-3-10-15-17(21)13-16(18-11-7-12-23-18)20(19(15)22)14-8-5-4-6-9-14/h4-9,11-13,21H,2-3,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZJYNPPPCARVCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.11365002 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.11365002 23 0 0 0 0 0 0 0 1 -1