44202245 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 16 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 10 12 16 13 16 17 24 18 23 17 8 9 11 14 10 17 15 12 25 13 14 26 18 19 27 28 20 21 29 22 30 22 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 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 6.2081 2.5836 2.5836 5.8509 7.7917 7.4973 5.2619 5.2619 6.2081 6.7917 4.3958 3.5298 3.5298 4.3958 7.7917 2 6.5188 8.2917 8.2917 9.2917 9.2917 9.7917 8.2917 6.1616 4.3958 4.3958 1.5391 1.5391 7.9817 9.6017 9.6017 10.4117 7.7548 8.6017 8.8286 6.7509 6.3542 5.5723 -1.2307 0.3787 -1.2307 2.0736 -2.158 1.5355 0.074 -0.926 0.3787 -0.426 0.574 0.074 -0.926 -1.426 -0.426 -0.426 1.3292 -1.292 0.44 -1.292 0.44 -0.426 -3.0241 3.0241 1.194 -2.046 -0.0113 -0.8407 0.977 -1.829 0.977 -0.426 -3.3341 -3.561 -2.7141 2.8315 3.6134 3.2167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 11 12 13 15 15 18 19 20 21 8 10 8 9 11 14 10 12 13 14 18 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C078380040000000000000000000000000012240000030600000000000004801F400001A04000000000C0480D803320FC00004088C0220D208000308802428104888190688C81D2632A4351AA0312224C0112EA90788ECFCCEA0800104000C40004100020800188000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxolecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14O5S/c1-20-12-6-4-3-5-10(12)17-16(18(19)21-2)11-7-13-14(23-9-22-13)8-15(11)24-17/h3-8H,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUBVRVNSLAMRCL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.05619472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=C(C3=CC4=C(C=C3S2)OCO4)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=C(C3=CC4=C(C=C3S2)OCO4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.05619472 24 0 0 0 0 0 0 0 1 -1