72147 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 17 17 16 8 8 8 8 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 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 29 22 28 12 22 10 35 15 18 15 44 14 9 11 12 30 10 31 32 13 33 14 15 17 19 20 16 18 23 21 34 24 25 36 26 37 22 38 27 39 29 40 28 41 28 42 29 43 45 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 8 9 11 12 30 3 1 10 4 9 13 33 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 8.7535 7.2641 7.3686 8.1301 4.666 6.3981 4.666 6.3981 6.3981 7.2641 5.5321 7.2641 7.2641 4.666 5.5321 3.8 8.1777 3.8 6.3981 8.1301 8.8468 8.3468 2.9061 2.9061 6.3981 8.1301 2 7.2641 2 6.935 6.186 5.7875 7.801 8.3066 8.6671 5.8612 8.6671 9.4634 2.9132 2.9132 5.8612 8.6671 1.4643 6.3981 1.4643 -4.056 4.06 -2.9345 -0.44 -3.44 -3.44 -0.44 -1.44 -0.44 0.06 -1.94 -1.94 1.06 -1.44 -2.94 -1.94 -1.5333 -2.94 1.56 1.56 -2.2764 -3.1424 -1.4053 -3.4747 2.56 2.56 -1.9192 3.06 -2.9608 -1.13 0.1426 -0.5477 0.37 -0.9268 -0.13 1.25 1.25 -2.2116 -0.7854 -4.0946 2.87 2.87 -1.6071 -4.06 -3.2729 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 8 10 11 11 12 13 13 14 16 16 17 18 19 20 21 23 24 25 26 27 12 22 15 18 9 4 14 15 17 19 20 16 18 23 21 24 25 26 22 27 29 28 28 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E078380046000000000000000000000000012000000030608000000000000081D000001A06000800000D16A0D822300F800006088C02A0520000030880242D10488819060AC81C3636A5371A80716024E0112CB98788CCF0CE04000000000800000800000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-propyl]-2-hydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-chlorophenyl)-1-(5-chloro-2-thiophenyl)-3-hydroxypropyl]-2-hydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-2-hydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-2-hydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(5-chloranylthiophen-2-yl)-3-(4-chlorophenyl)-3-oxidanyl-propyl]-2-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-propyl]-2-hydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25,27H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGZCHPQWRLBXDZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.0146355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16Cl2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=C(S4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=C(S4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.0146355 29 2 0 2 0 0 0 0 1 -1