16760063 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 17 16 16 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 5 -1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 20 20 21 21 21 22 22 23 24 24 24 25 26 26 27 28 28 28 29 29 29 30 30 31 31 33 33 34 9 11 9 16 19 32 32 19 28 29 23 25 10 35 12 15 13 36 37 14 38 19 39 40 17 20 18 41 21 42 43 18 44 45 22 46 32 47 48 23 49 26 25 27 30 31 27 50 51 52 53 54 55 56 57 33 58 34 59 34 60 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 9 2 3 10 35 3 1 20 14 46 22 49 23 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 12.4583 11.5923 15.0564 13.3244 14.1904 15.9224 5.5301 11.5923 10.7263 13.3244 9.8602 14.1904 8.9942 10.7263 12.4583 8.9942 9.8602 15.0564 8.1282 12.4583 7.2622 6.3961 4.6641 4.6641 6.3961 5.5301 16.7885 15.9224 3.7702 3.7702 13.3244 2.8641 2.8641 11.5923 13.7229 12.9258 9.8602 13.7919 14.5889 11.2632 12.6704 13.0689 8.4573 9.8602 8.1282 12.2463 11.8477 7.2622 6.9331 5.5301 17.0985 17.3254 16.4785 15.3024 15.9224 16.5424 3.7773 3.7773 2.3284 -1.5241 -1.5 -0 0 3 1.5 -1.5 -1.5 -1 -1.5 -1 -1 -1.5 -1.5 -2.5 0.5 -2.5 -3 -1 -1 1.5 -1.5 -1 -0 -1 -0 0.5 -1 -2.5 0.5347 -1.5347 2 0.0208 -1.0208 -1.62 -0.5251 -0.5251 -0.38 -1.975 -1.975 -2.81 -0.0826 0.6077 -2.81 -3.62 -0.38 2.0826 1.3923 -2.12 0.31 1.12 -1.5369 -0.69 -0.4631 -2.5 -3.12 -2.5 1.1546 -2.1546 0.3329 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 12 14 15 17 23 24 24 24 25 26 30 31 33 23 25 3 12 15 14 17 18 18 26 25 27 30 31 27 33 34 34 -1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30006400000000000000000000000000000000003C6080000000000000B1F400001E06000000000C0A85DE24B2C8F3081008A80325F25C008281202107300898213866980820E2E19391842008608200E8C8071080C00E04000200020200000800040004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-[[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[(<I>E</I>)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[[3-(dimethylamino)-3-keto-propyl]thio]methyl]thio]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AXUZQJFHDNNPFG-UXBLZVDNSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.1073377 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26ClN2O3S2- Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 514.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.1073377 34 1 0 1 1 1 0 0 1 -1