44143806 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 17 16 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 19 11 16 9 5 6 8 24 7 25 26 9 27 28 10 11 12 13 10 29 14 17 30 18 31 15 32 16 20 21 19 33 19 34 22 35 23 36 23 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 4 5 8 6 24 2 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 9.7619 4.6783 8.2619 7.7619 6.7619 8.2619 6.2619 8.2619 7.7619 6.7619 5.2619 7.7619 9.2619 4.6783 3.732 3.732 8.2619 9.7619 9.2619 2.866 2.866 2 2 7.4519 6.1793 6.8695 8.7368 8.7368 6.4519 7.1419 9.5719 4.8709 7.9519 10.3819 2.866 2.866 1.4631 1.4631 -3.0311 0.4943 3.0311 0.433 0.433 1.299 1.299 -0.433 2.1651 2.1651 1.299 -1.299 -0.433 2.1038 1.799 0.799 -2.1651 -1.299 -2.1651 2.299 0.299 1.799 0.799 -0.1039 0.221 -0.1776 0.9005 1.6976 2.702 -1.299 0.1039 2.6931 -2.702 -1.299 2.919 -0.321 2.109 0.489 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 8 8 11 12 13 14 15 15 16 17 18 20 21 22 11 16 8 12 13 14 17 18 15 16 20 21 19 19 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C078200044000000000000000000000000012000000030608000000000004801F400001A06000000000D0680D8203001C00000088C02A0520000030080200D104888190002C8082032A113108020002080002889070888C08E84000000000400000800000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-(benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-(benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15ClOS/c21-17-7-5-13(6-8-17)15-9-16(11-18(22)10-15)20-12-14-3-1-2-4-19(14)23-20/h1-8,11-12,15H,9-10H2/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJJLXBQPMJJXFL-OAHLLOKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.0532140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15ClOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CC(=O)C=C1C2=CC3=CC=CC=C3S2)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H](CC(=O)C=C1C2=CC3=CC=CC=C3S2)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.0532140 23 1 1 0 0 0 0 0 1 -1