44202199 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 25 26 27 27 27 28 28 28 8 10 11 16 13 16 22 28 23 26 27 25 26 8 9 12 14 10 19 15 12 13 29 14 30 17 18 31 32 20 33 21 34 24 22 35 22 36 24 25 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 3 2 1 1 1 1 2 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 6.2081 2.5836 2.5836 10.7917 6.5537 8.0934 5.2619 5.2619 6.2081 6.7917 3.5298 4.3958 3.5298 4.3958 7.7917 2 8.2917 8.2917 6.5188 9.2917 9.2917 9.7917 7.1401 6.8294 8.0917 7.1429 5.5537 11.2917 4.3958 4.3958 1.5391 1.5391 7.9817 7.9817 9.6017 9.6017 8.5926 6.9523 5.5548 4.9337 5.5526 10.7548 11.6017 11.8286 -2.9419 -1.3324 -2.9419 -2.1372 2.3292 2.8265 -1.6372 -2.6372 -1.3324 -2.1372 -1.6372 -1.1372 -2.6372 -3.1372 -2.1372 -2.1372 -1.2711 -3.0032 -0.3819 -1.2711 -3.0032 -2.1372 1.5191 0.5686 1.8265 3.1372 2.3309 -3.0032 -0.5172 -3.7572 -1.7224 -2.5519 -0.7342 -3.5401 -0.7342 -3.5401 1.4612 3.7272 2.9509 2.332 1.7109 -3.3132 -3.5401 -2.6932 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 7 8 9 11 11 13 15 15 17 18 20 21 23 8 10 23 26 25 26 8 9 12 14 10 12 13 14 17 18 20 21 22 22 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016244800030600000000000004801FC00001E04000000000C0CC1DE073F9FD70C1408E413346764080388AD313AB049D8183EF8889D6E22E4391AB430222CC0136EA82780C0F00EA0800104000440004100020800088000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxolyl]ethynyl]-1-methylimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methylimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methylimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H16N2O3S/c1-24-12-23-11-15(24)5-8-17-18-9-19-20(27-13-26-19)10-21(18)28-22(17)14-3-6-16(25-2)7-4-14/h3-4,6-7,9-12H,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKXQRCVZUOOZID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.08816355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H16N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=C(C=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=C(C=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.08816355 28 0 0 0 0 0 0 0 1 -1