16009147 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 17 16 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 27 27 27 28 28 28 25 13 23 26 12 15 16 20 21 19 26 51 8 9 29 30 10 31 32 11 33 34 12 13 12 35 36 14 15 18 22 17 37 38 19 39 40 24 43 41 42 27 44 45 28 46 47 25 48 26 49 50 25 52 53 54 55 56 57 58 1 1 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 10.7263 7.1962 7.1962 7.1962 3.732 5.4641 4.5301 5.4362 4.5301 6.3301 5.4362 6.3301 7.1962 8.0622 8.0622 4.5981 4.5981 8.9561 5.4641 3.732 2.866 8.9561 6.3301 9.8622 9.8622 6.3301 2.866 2 4.3211 3.9193 5.8408 5.0426 3.9193 4.3211 5.0426 5.8408 5.2087 4.8101 3.9875 4.386 6.0747 5.6762 8.949 4.3426 3.9441 2.4675 3.2646 8.949 5.7196 6.1181 4.9272 10.3979 3.176 2.3291 2.556 2.31 1.4631 1.69 -4.7568 -1.7327 0.2673 -4.7327 3.2673 0.2673 -3.2118 -2.698 -4.2535 -3.2327 -4.7673 -4.2327 -2.7327 -3.2327 -4.2327 2.7673 1.7673 -2.698 1.2673 4.2673 2.7673 -4.7673 -1.2327 -3.2118 -4.2535 -0.2327 4.7673 3.2673 -2.6282 -3.318 -2.2282 -2.219 -4.1474 -4.8372 -5.2463 -5.2371 2.6597 3.3499 1.875 1.1847 1.1597 1.8499 -2.078 4.1597 4.8499 2.2924 2.2924 -5.3873 -1.125 -1.8153 -0.0427 -2.8998 5.3043 5.0773 4.2304 3.8043 3.5773 2.7304 8 8 8 8 8 8 8 8 8 8 8 4 4 10 10 13 14 14 15 18 22 24 12 15 12 13 14 15 18 22 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20004400000000000000000000000000000000003C6080000000000000B1F000001E06100000000C0AC5DE24B2C1F3C81008A80325725400828020210F300898B03866980820E2E1D39184200C609600E8C8071080C00E04000000020200000800000004040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[3-(diethylamino)propyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-<I>N</I>-[3-(diethylamino)propyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[3-(diethylamino)propyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30ClN3OS/c1-3-26(4-2)13-7-12-24-21(27)15-28-22-17-8-5-6-9-19(17)25-20-14-16(23)10-11-18(20)22/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PWRLQZHTWUDCMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.1798115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.1798115 28 0 0 0 0 0 0 0 1 -1