6436111 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 16 16 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 11 12 12 18 10 19 20 5 8 9 7 13 9 10 21 22 11 14 12 15 23 24 25 26 27 16 28 17 29 18 30 17 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 4 5 8 9 6 23 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 4.0037 2.3899 6.2357 4.5037 5.4047 5.3697 5.6272 3.6027 4.5037 5.3697 5.0037 3.3802 6.1572 6.6177 2.748 7.1549 7.3867 2 6.2357 7.1018 5.9803 5.5818 3.9668 4.7591 5.1576 5.5623 4.8658 6.0123 6.7487 2.6914 7.6078 7.9784 1.3955 5.6157 6.2357 6.8557 7.4118 7.6387 6.7918 3.0953 2.4 -2.0953 0.9047 1.3386 -0.5953 2.3135 1.3386 -0.0953 -1.5953 3.0953 2.3135 0.6184 2.6358 0.8309 0.9177 1.9332 1.4856 -3.0953 -1.5953 -0.703 -0.0127 -0.4053 -1.4877 -2.1779 3.3643 3.6998 0.0156 3.2418 0.2135 0.4943 2.1183 1.3477 -3.0953 -3.7153 -3.0953 -2.1323 -1.2853 -1.0584 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 8 8 13 14 15 16 12 18 7 13 14 12 15 16 17 18 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A000060000000000000000000000000012000000030000000048000000091C000001C04000000000C00C55804B20183000008840220420000030180200810488818080088082022A011108420002080002888070080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>E</I>)-<I>N</I>,<I>N</I>-dimethyl-3-(5<I>H</I>-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[(3E)-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLJLUTCIUOCIQM-OVCLIPMQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.09589196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19NS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC/C=C\1/C2=C(SCC3=CC=CC=C31)SC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.09589196 20 0 0 0 1 1 0 0 1 -1