4585 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 16 7 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 13 17 6 7 10 8 9 12 10 14 34 13 16 8 23 24 9 25 26 27 28 29 30 11 13 15 31 32 33 16 18 17 35 19 20 21 36 22 37 38 39 40 22 41 42 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 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 3.723 4.5448 3.677 5.9786 5.4786 3.5476 5.1081 3.1137 4.6742 4.9786 4.3552 3.2431 4.5777 6.6021 3.3648 6.3796 2.9749 7.5926 7.1322 2 8.3616 8.1298 2.9507 3.6093 5.5519 5.6115 2.6698 2.6103 5.271 4.6125 3.8017 2.9741 2.6845 6.2477 3.0459 7.7236 6.9872 1.862 1.3955 2.138 8.9534 8.5827 -2.8279 0.3375 2.1394 -0.5635 -2.7541 0.4122 1.1637 1.3132 2.0647 -0.5635 -1.3453 3.0404 -2.3202 -1.3453 -1.2588 -2.3202 -2.1732 -1.023 -3.0404 -2.3957 -1.7256 -2.7411 0.2443 -0.2047 0.7308 1.5257 1.7461 0.9513 2.2326 2.6816 3.3094 3.599 2.7714 -0.0049 -0.7271 -0.417 -3.6432 -1.7912 -2.5336 -3.0001 -1.5405 -3.1645 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 14 14 15 16 18 19 21 13 17 13 15 16 18 17 19 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80004000000000000000000000000001000000003C4000000400000000810000001C04100000000C08C1500433C083C00008A00224624400821000210210088800287498886022E09191942008689002E8C8271000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methylpiperazin-1-yl)-5<I>H</I>-thieno[3,2-c][1,5]benzodiazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-4-(4-methylpiperazino)-5H-thieno[3,2-c][1,5]benzodiazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXPNDRBBWZMPQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14086783 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14086783 22 0 0 0 0 0 0 0 1 -1