17337909 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 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 12 13 13 13 16 17 18 18 18 19 19 20 20 20 21 21 22 23 23 23 11 12 15 18 14 23 17 22 14 15 16 11 16 27 10 12 13 11 14 15 24 25 26 17 19 20 28 29 21 30 31 32 33 22 34 35 36 37 38 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 6.2633 7.5366 2.9511 5.5113 3.4863 6.1353 7.1863 5.4543 4.9543 4.6453 5.4543 5.9543 4.3665 3.6942 6.5421 6.3203 6.3203 8.1244 7.1293 9.1189 6.8203 5.8203 2 3.8649 4.0021 4.8681 4.9173 7.5671 8.2953 7.719 9.1837 9.7355 9.0541 7.1847 5.4559 2.1916 1.4103 1.8084 -0.9765 -2.632 -1.3366 2.6991 0.3107 -3.6501 0.6113 0.6113 -1.9276 -0.9765 -0.3887 -1.9276 -2.7366 -0.6675 -2.7366 1.1113 2.1113 -3.4411 2.6991 -3.3365 3.6501 3.6501 -1.0276 -2.3722 -3.2382 -3.101 0.9213 -3.7129 -4.037 2.5075 -3.9531 -3.2717 -2.7199 4.1517 4.1517 -0.4379 -0.836 -1.6173 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 10 17 19 21 11 12 17 22 10 12 11 19 21 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C072380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8719A8E6C411F8E9C698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O2-ethyl O4-methyl 5-(furan-2-carbonylamino)-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-furanyl(oxo)methyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>O</I>-ethyl 4-<I>O</I>-methyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-O-ethyl 4-O-methyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O2-ethyl O4-methyl 5-(furan-2-ylcarbonylamino)-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(2-furoylamino)-3-methyl-thiophene-2,4-dicarboxylic acid O2-ethyl ester O4-methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15NO6S/c1-4-21-15(19)11-8(2)10(14(18)20-3)13(23-11)16-12(17)9-6-5-7-22-9/h5-7H,4H2,1-3H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HUPKOLOWJVSYMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.06200837 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.06200837 23 0 0 0 0 0 0 0 1 -1