60793115 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 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 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 11 11 12 12 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 8 9 11 18 14 19 13 14 8 13 22 8 10 14 10 15 21 12 13 16 17 23 24 25 18 26 27 28 29 30 20 31 32 33 34 35 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 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 7.0064 7.8725 3.6942 7.9295 4.2294 6.1974 5.3884 6.1974 6.6974 5.6974 7.0634 6.2544 7.0634 4.4374 7.2852 6.5634 5.3034 7.5634 2.7431 2 5.333 5.6605 6.7836 7.6496 7.7868 6.199 5.1118 4.7137 5.495 7.9279 3.0342 2.2546 1.5851 1.5392 2.4149 -1.4333 2.2423 -1.7934 0.1545 -0.1461 0.1545 -1.4333 -0.8455 -2.3843 -2.3843 1.6545 2.2423 0.6545 -1.1243 -3.1934 3.1934 1.9333 3.1934 -1.4844 -2.1535 -2.8859 0.4645 -3.5578 -3.6949 -2.8289 3.6949 2.5229 1.7417 1.3436 3.6949 -0.9369 -1.1027 -1.6928 -2.5684 -2.6143 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 9 11 12 16 8 9 11 18 8 10 10 12 16 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 376 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C072380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D802830880652819488819C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-2-[[(3-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-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-methyl-2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-2-[(3-methyl-2-furoyl)amino]thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15NO4S/c1-4-18-14(17)10-7-9(3)20-13(10)15-12(16)11-8(2)5-6-19-11/h5-7H,4H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YAJIBSKNYREKKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=C(C=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=C(C=CO2)C 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 2021.05.07 293.07217913 20 0 0 0 0 0 0 0 1 -1