43421993 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 16 8 8 8 8 7 7 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 16 17 18 18 19 19 19 20 20 21 10 14 15 19 15 17 21 16 11 12 28 14 16 29 9 10 13 11 22 23 12 24 25 26 27 14 15 17 18 20 30 31 32 33 21 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.2152 4.858 6.5044 8.8866 6.7988 2.5369 6.7988 4.269 3.403 4.269 2.5369 3.403 5.2152 5.7988 5.5259 7.2988 8.2988 8.8866 5.1687 9.8377 9.8377 3.8015 3.0044 2.3249 1.9264 3.0044 3.8015 2 7.1088 8.695 5.758 5.3613 4.5794 10.3392 10.3392 -1.6637 1.6405 1.1025 -2.534 -2.5911 -1.359 -0.859 -0.359 0.141 -1.359 -0.359 -1.859 -0.0543 -0.859 0.8962 -1.725 -1.725 -0.916 2.5911 -1.225 -2.225 0.6159 0.6159 0.2236 -0.4667 -2.334 -2.334 -1.669 -0.3221 -0.3264 2.3984 3.1804 2.7837 -0.8606 -2.5895 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 13 17 18 20 10 14 17 21 10 13 14 18 20 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 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 2 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 00000371C07338004000000000000000000000000001224000002C000000000000005801E000001E04100000000C04E1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8719A8E6D411F8E9C69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-furanyl(oxo)methyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-ylcarbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O4S/c1-19-14(18)11-8-4-5-15-7-10(8)21-13(11)16-12(17)9-3-2-6-20-9/h2-3,6,15H,4-5,7H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MROYRDCEPHUBRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.06742811 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=C(SC2=C1CCNC2)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=C(SC2=C1CCNC2)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.06742811 21 0 0 0 0 0 0 0 1 -1