60400202 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 39 40 41 42 16 8 8 8 8 8 7 7 6 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 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 13 14 14 16 16 16 17 17 17 19 20 21 21 22 22 22 23 23 24 11 12 18 22 15 18 20 24 19 11 15 29 14 19 36 10 12 16 11 18 17 14 15 25 26 27 28 30 31 32 33 34 35 20 21 23 37 39 40 41 24 38 42 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 4.2601 2.894 6.0554 4.6261 10.9118 9.4438 5.5202 8.9086 2.9511 3.7601 4.5691 3.2601 7.2144 7.9575 6.2633 2 2.6723 3.7601 9.6517 10.6028 11.4118 2.894 12.2208 11.9118 7.7029 6.9233 7.4689 8.2486 5.649 2.1916 1.4103 1.8084 2.1707 2.3079 3.1739 9.0374 11.4118 12.8104 3.514 2.894 2.274 12.2762 -1.4657 1.5731 -1.8529 1.5731 -0.3349 -2.5731 -0.2056 -0.9259 -0.5146 0.0731 -0.5146 -1.4657 -0.5657 -1.2349 -0.8748 -0.2056 -2.2747 1.0731 -1.595 -1.286 -1.8738 2.5731 -1.286 -0.3349 -0.184 -0.0183 -1.6166 -1.7823 0.4008 0.384 -0.014 -0.7953 -1.9103 -2.7763 -2.6392 -0.3194 -2.4938 -1.4776 2.5731 3.1931 2.5731 0.1667 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 9 10 20 21 23 11 12 20 24 10 12 11 21 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04E1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4F5BF8719A8E6D611F8E9C69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[2-furanyl(oxo)methyl]amino]-1-oxopropyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(furan-2-ylcarbonylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(2-furoylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18N2O5S/c1-9-10(2)24-15(13(9)16(21)22-3)18-12(19)6-7-17-14(20)11-5-4-8-23-11/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MZRBFMDNSQSVES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.09364285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)CCNC(=O)C2=CC=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)CCNC(=O)C2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.09364285 24 0 0 0 0 0 0 0 1 -1