54716040 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 17 16 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 25 14 26 10 38 9 7 9 12 8 9 10 11 14 13 28 29 11 30 15 16 17 18 19 20 31 21 32 22 33 23 34 24 35 25 36 25 37 27 39 27 40 26 41 42 43 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 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 43 5.3147 3.4782 5.3147 7.0468 5.3147 6.1808 4.4487 7.0468 6.1808 5.3147 4.4487 5.3147 7.0468 3.5827 4.4487 6.1808 7.9128 6.1808 2.6691 4.4487 6.1808 7.9128 6.1808 2 5.3147 2.5 7.0468 7.2588 7.6574 3.9118 3.9118 6.7177 8.4497 5.6438 2.5402 3.9118 6.7177 4.7778 8.4497 5.6438 1.3834 2.2478 7.0468 -4.5 -1.4945 2.5 -0.5 -0.5 1 -0 1.5 0 1.5 1 -1.5 2.5 -0.5 -2 -2 3 3 -0.0933 -3 -3 4 4 -0.8364 -3.5 -1.7024 4.5 0.9174 1.6077 1.31 -1.69 -1.69 2.69 2.69 0.5132 -3.31 -3.31 2.81 4.31 4.31 -0.7716 -2.2688 5.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 10 12 12 13 13 14 15 16 17 18 19 20 21 22 23 24 14 26 7 9 9 10 11 11 15 16 17 18 19 20 21 22 23 24 25 25 27 27 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300044000000000000000000000000012000000030608000000000000001D000001E06000800000C0E85D820B0C1830002088C0225525000830080212F104888190066C8082432E19391843008608400E8D9071888808E00004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-(2-thienyl)pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenyl)-4-hydroxy-3-(phenylmethyl)-6-thiophen-2-yl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenyl)-4-oxidanyl-3-(phenylmethyl)-6-thiophen-2-yl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-(2-thienyl)-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16ClNO2S/c23-16-8-10-17(11-9-16)24-19(21-7-4-12-27-21)14-20(25)18(22(24)26)13-15-5-2-1-3-6-15/h1-12,14,25H,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZDIPLOJHBWSON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.0590276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16ClNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CS4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CS4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.0590276 27 0 0 0 0 0 0 0 1 -1