43404016 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 7 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 3 4 5 6 6 6 7 7 8 8 8 10 10 10 11 12 12 12 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 7 9 15 17 13 19 13 14 9 14 25 10 11 9 11 13 12 22 23 24 26 27 28 15 16 18 29 18 20 30 21 31 32 33 34 35 36 37 38 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 7.0064 7.8725 3.6942 4.2294 7.9295 6.1974 6.6974 5.3884 6.1974 7.2852 5.6974 6.8785 4.4374 7.0634 7.0634 6.2544 7.5634 6.5634 2.7431 8.1512 2 7.7992 7.7159 5.333 5.6605 6.3121 6.6263 7.4449 5.6648 6.199 3.0342 2.2546 8.6528 8.5157 7.6496 1.5851 1.5392 2.4149 -1.381 2.2946 -1.7411 -0.0938 0.2068 0.2068 -2.3321 -1.381 -0.7932 -3.1411 -2.3321 -4.0546 -1.072 0.7068 1.7068 2.2946 3.2456 3.2456 -1.4321 4.0546 -2.1012 -3.4878 -2.6951 -2.8337 0.5168 -3.8025 -4.621 -4.3068 2.103 3.7472 -0.8847 -1.0504 3.6902 4.5562 4.4191 -1.6405 -2.5161 -2.562 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 8 8 15 16 17 7 9 15 17 11 9 11 16 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E072380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802328D82C004488C02A1D25802830880652819488819C64CC80E263AE4B5BF8719A8E6C411F8E9C7985F026C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-ethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-ethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-ethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-ethyl-2-[(5-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-2-[(5-methyl-2-furoyl)amino]thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17NO4S/c1-4-10-8-11(15(18)19-5-2)14(21-10)16-13(17)12-7-6-9(3)20-12/h6-8H,4-5H2,1-3H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FYGSFLIDKKMCLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(S1)NC(=O)C2=CC=C(O2)C)C(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(S1)NC(=O)C2=CC=C(O2)C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.08782920 21 0 0 0 0 0 0 0 1 -1