60793679 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 12 12 12 13 14 15 15 15 16 16 17 17 17 18 18 19 8 9 11 15 14 19 11 13 8 13 21 8 10 11 10 12 20 22 23 24 14 16 17 25 26 18 27 28 29 30 19 31 32 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 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 7.0064 3.6942 7.8725 4.2294 7.9295 6.1974 5.3884 6.1974 6.6974 5.6974 4.4374 7.2852 7.0634 7.0634 2.7431 6.2544 2 6.5634 7.5634 5.333 5.6605 6.7836 7.6496 7.7868 3.0342 2.2546 5.6648 1.5851 1.5392 2.4149 6.199 7.9279 -1.4333 -1.7934 2.2423 -0.1461 0.1545 0.1545 -1.4333 -0.8455 -2.3843 -2.3843 -1.1243 -3.1934 0.6545 1.6545 -1.4844 2.2423 -2.1535 3.1934 3.1934 -2.8859 0.4645 -3.5578 -3.6949 -2.8289 -0.9369 -1.1027 2.0507 -1.6928 -2.5684 -2.6143 3.6949 3.6949 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 9 14 16 18 8 9 14 19 8 10 10 16 18 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 350 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 00000371C072380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D802830880652819488819C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylamino)-5-methyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-furanyl(oxo)methyl]amino]-5-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylamino)-5-methylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylamino)-5-methylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-ylcarbonylamino)-5-methyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-furoylamino)-5-methyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H13NO4S/c1-3-17-13(16)9-7-8(2)19-12(9)14-11(15)10-5-4-6-18-10/h4-7H,3H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTLDQNCKKKSIMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.05652907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H13NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=CC=CO2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=CC=CO2 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 2021.05.07 279.05652907 19 0 0 0 0 0 0 0 1 -1