18830724 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 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 11 12 12 12 13 13 13 14 14 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 10 11 14 16 18 21 17 23 15 17 10 15 27 9 11 12 10 17 13 24 25 26 28 29 30 15 19 18 20 31 32 20 33 34 22 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 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 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 6.2633 7.1293 7.0014 2.9511 7.1863 3.4863 5.4543 4.9543 4.6453 5.4543 5.9543 4.3665 6.5421 6.3203 6.3203 6.8203 3.6942 7.4081 5.5113 5.8203 7.5891 7.1824 2 3.8649 4.0021 4.8681 4.9173 6.0405 6.9065 7.0436 7.8388 7.9221 4.9216 5.4559 8.0198 8.1031 7.7488 6.9302 6.616 2.1916 1.4103 1.8084 -3.1558 0.5197 3.1934 -3.516 -1.568 -1.8687 -1.568 -4.1069 -3.1558 -2.568 -4.1069 -4.9159 -4.9159 -0.0681 -1.068 1.4708 -2.8468 2.2798 0.5197 1.4708 4.0024 4.9159 -3.2069 -4.5515 -5.4175 -5.2803 -1.258 -5.2803 -5.4175 -4.5515 1.8338 2.6265 0.3281 1.9724 3.5564 4.3491 5.1681 5.4823 4.6637 -2.6173 -3.0154 -3.7966 8 8 8 8 8 8 8 8 8 8 1 1 2 2 8 8 9 14 16 19 10 11 14 16 9 11 10 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 433 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 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 00000371E07A380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802328D82C004488C02A1D25802830880652819088811C64CC80F263AE4B5BF8719A8E6C411FAE9C7987F0E6E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[5-(ethoxymethyl)-2-furanyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[5-(ethoxymethyl)furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5-(ethoxymethyl)-2-furoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H19NO5S/c1-5-21-8-11-6-7-12(22-11)14(18)17-15-13(16(19)20-4)9(2)10(3)23-15/h6-7H,5,8H2,1-4H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BTHJIUSZCDPXLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.09839388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.09839388 23 0 0 0 0 0 0 0 1 -1