843075 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 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 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 19 19 20 21 21 21 22 22 22 11 12 14 21 15 22 17 20 14 15 16 11 16 26 10 12 13 11 14 15 23 24 25 17 18 19 27 20 28 29 30 31 32 33 34 35 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 2 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 6.2633 2.9511 7.5366 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 7.1293 6.8203 5.8203 2 8.1244 3.8649 4.0021 4.8681 4.9173 7.719 7.1847 5.4559 2.1916 1.4103 1.8084 7.6228 8.4888 8.626 -0.9765 -1.3366 -2.632 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 2.6991 3.6501 3.6501 -1.0276 -3.4411 -2.3722 -3.2382 -3.101 0.9213 2.5075 4.1517 4.1517 -0.4379 -0.836 -1.6173 -3.8055 -3.9427 -3.0766 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 10 17 18 19 11 12 17 20 10 12 11 18 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 457 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 6 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 dimethyl 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 dimethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 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 dimethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO6S/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h4-6H,1-3H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AAEWRKCKLYASPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.04635831 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=CO2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=CO2)C(=O)OC 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 2021.05.07 323.04635831 22 0 0 0 0 0 0 0 1 -1