16193662 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 17 16 8 8 7 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 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 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 19 21 20 23 8 10 11 12 20 45 16 23 29 9 32 33 12 34 35 13 36 37 14 38 39 40 41 17 18 42 43 44 16 19 24 27 25 46 26 47 22 21 48 49 23 50 30 51 28 53 28 54 31 52 58 55 56 57 31 59 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2 5.5301 5.5301 7.2622 8.9942 7.2622 5.5301 8.1282 8.1282 8.9942 9.8602 7.2622 9.8602 9.8602 4.6641 4.6641 10.7263 9.8602 5.5301 6.3961 6.3961 6.3961 6.3961 3.7702 11.5923 10.7263 3.7702 11.5923 5.5301 2.8641 2.8641 7.9162 7.5176 8.3402 8.7388 8.7822 8.3836 10.4708 10.0723 7.0501 6.6516 9.2402 9.8602 10.4803 7.7991 10.7263 9.3233 6.6082 7.0067 6.9331 3.7773 3.7773 12.1292 10.7263 4.9101 5.5301 6.1501 12.1292 2.3284 -5.0242 -2 0 -5 3 0 -5 2.5 1.5 4 2.5 1 4.5 1.5 -3.5 -4.5 4 5.5 -3 -0.5 -1.5 -3.5 -4.5 -2.9653 4.5 6 -5.0347 5.5 -6 -3.4792 -4.5208 3.0826 2.3923 0.9174 1.6077 4.5826 3.8923 2.3923 3.0826 1.5826 0.8923 1.5 0.88 1.5 -0.31 3.38 5.81 -2.0826 -1.3923 -3.19 -2.3454 -5.6546 4.19 6.62 -6 -6.62 -6 5.81 -3.1671 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 13 13 15 15 15 16 17 18 19 22 24 25 26 27 30 16 23 17 18 16 19 24 27 25 26 22 23 30 28 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000440000000000000000000000000000000000306080000000000000814000001E06100000000C0AC5D824B2C083C000088802255250008200002107100888800866C8082022E1D391842008609600E8C9071080000E04000000020200000800000004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-chloro-1-methyl-2-oxo-4-quinolinyl)thio]-N-[3-[ethyl-(phenylmethyl)amino]propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(7-chloranyl-1-methyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-N-[3-[ethyl-(phenylmethyl)amino]propyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-2-keto-1-methyl-4-quinolyl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28ClN3O2S/c1-3-28(16-18-8-5-4-6-9-18)13-7-12-26-23(29)17-31-22-15-24(30)27(2)21-14-19(25)10-11-20(21)22/h4-6,8-11,14-15H,3,7,12-13,16-17H2,1-2H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IURABMQPIFFSFK-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 2021.10.14 457.1590760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28ClN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.1590760 31 0 0 0 0 0 0 0 1 -1