60401090 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 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 12 13 14 16 14 17 20 15 13 15 29 8 9 10 23 9 24 25 26 27 11 12 13 14 28 17 19 30 31 18 21 32 33 34 35 21 22 36 37 38 39 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 5.2382 3.8722 5.6043 8.5015 7.0335 6.4983 2.9782 2.309 2 3.9292 4.7382 4.2382 5.5472 4.7382 7.2414 3.8722 8.1925 9.0015 3.0062 9.5015 9.8105 10.0893 3.3158 2.6907 1.7616 1.386 2.0216 3.8738 6.6272 4.4828 4.0842 9.0015 3.3162 2.4692 2.6962 10.4002 10.5909 10.4537 9.5877 -2.0758 0.963 0.963 -0.2248 -2.463 -0.8157 -0.8157 -0.0726 -1.0237 -1.1248 -0.537 -2.0758 -1.1248 0.463 -1.4849 1.963 -1.1759 -1.7636 2.463 -0.2248 -1.1759 0.5842 -0.2958 0.416 0.2185 -0.9374 -1.6433 -2.5774 -0.2093 1.8554 2.5456 -2.3836 3 2.773 1.9261 -1.3674 0.2198 1.0858 0.9486 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 11 17 18 20 12 13 17 20 11 12 13 18 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 440 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000180000012240000000000000000000000001E000001E04100000000D04A5D802B28D82C004488C02A1D25802830880652819088811C64CC80E263AE4B5BF8719A8E6C411F8E9C7985F026E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-cyclopropyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-cyclopropyl-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-cyclopropyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-cyclopropyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-cyclopropyl-2-[(5-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-cyclopropyl-2-[(5-methyl-2-furoyl)amino]thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17NO4S/c1-3-20-16(19)13-11(10-5-6-10)8-22-15(13)17-14(18)12-7-4-9(2)21-12/h4,7-8,10H,3,5-6H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJMDSYQYLBLBLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C3=CC=C(O3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C3=CC=C(O3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.08782920 22 0 0 0 0 0 0 0 1 -1