54694202 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 16 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 22 9 36 8 7 8 12 6 8 9 10 23 24 11 13 11 14 25 26 27 15 16 17 28 29 30 18 31 19 32 20 33 21 34 21 35 22 37 38 39 1 1 1 1 2 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 3.4782 5.3147 7.0468 5.3147 6.1808 7.0468 4.4487 6.1808 5.3147 7.0468 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 3.9118 8.2228 8.4497 7.6028 6.7177 3.9118 2.5402 6.7177 3.9118 4.7778 1.3834 5.3147 2.2478 -1.2445 2.75 -0.25 -0.25 1.25 1.75 0.25 0.25 1.75 2.75 1.25 -1.25 -0.25 3.25 -1.75 -1.75 0.1567 -2.75 -2.75 -0.5864 -3.25 -1.4524 1.1674 1.8577 3.3326 2.6423 1.56 2.7131 3.56 3.7869 -1.44 -1.44 0.7632 -3.06 -3.06 3.06 -0.5216 -3.87 -2.0188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 9 12 12 13 15 16 17 18 19 20 13 22 7 8 8 9 11 11 15 16 17 18 19 20 21 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 491 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300040000000000000000000000000012000000030400000000000000001C000001E04000800000C0C85D000B2C1830002088C0225525000830080212A104888190064C8082432E09191843008608400E8D9071800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-yl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-1-phenyl-3-propyl-6-thiophen-2-yl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO2S/c1-2-7-14-16(20)12-15(17-10-6-11-22-17)19(18(14)21)13-8-4-3-5-9-13/h3-6,8-12,20H,2,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCXREOQHCHKILL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.09799996 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=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 CCCC1=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 2021.10.14 311.09799996 22 0 0 0 0 0 0 0 1 -1