3509736 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 15 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 11 12 16 19 14 22 17 23 14 15 17 11 15 27 10 12 13 11 14 17 24 25 26 16 18 20 28 20 21 29 30 31 32 33 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 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 6.2633 5.5113 2.9511 7.5366 3.4863 7.1863 6.1353 5.4543 4.9543 4.6453 5.4543 5.9543 4.3665 3.6942 6.3203 6.3203 6.5421 7.1293 5.8203 6.8203 5.2325 2 8.1244 3.8649 4.0021 4.8681 4.9173 7.719 7.1847 5.7341 4.8681 4.7309 2.1916 1.4103 1.8084 7.6228 8.4888 8.626 -1.381 2.2946 -1.7411 -3.0366 -0.0938 0.2068 -4.0546 0.2068 -2.3321 -1.381 -0.7932 -2.3321 -3.1411 -1.072 0.7068 1.7068 -3.1411 2.2946 3.2456 3.2456 4.0546 -1.4321 -3.8456 -2.7767 -3.6427 -3.5055 0.5168 2.103 3.7472 4.4191 4.5562 3.6902 -0.8425 -1.2405 -2.0218 -4.21 -4.3472 -3.4812 8 8 8 8 8 8 8 8 8 8 1 1 2 2 9 9 10 16 18 19 11 12 16 19 10 12 11 18 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 485 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 00000371C072380040000000000000000000000000012240000000000000000000000001E000001E04100000000C0481D802328D82C004488C02A1D25802830880652819088811C64CC80E263AE4B5BF8719A8E6C411F8E9C7983F0A6E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-5-[[(5-methyl-2-furanyl)-oxomethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-methyl-5-[(5-methylfuran-2-yl)carbonylamino]thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-5-[(5-methyl-2-furoyl)amino]thiophene-2,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15NO6S/c1-7-5-6-9(22-7)12(17)16-13-10(14(18)20-3)8(2)11(23-13)15(19)21-4/h5-6H,1-4H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UGFQRACSINKJFP-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 CC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C(=O)OC)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C(=O)OC)C)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 2021.05.07 337.06200837 23 0 0 0 0 0 0 0 1 -1