55755208 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 43 44 45 46 47 48 49 50 16 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 12 13 13 13 14 14 14 15 15 17 17 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 11 12 15 17 19 22 18 28 16 18 23 29 11 16 33 10 12 13 11 18 14 30 31 32 34 35 36 16 20 19 21 37 38 21 39 40 23 24 25 26 41 27 42 27 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 2 2 1 1 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 2 2 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7.7329 6.2731 4.5981 5.265 7.5464 4.7297 2.866 6.1452 7.2329 6.4239 6.7329 8.042 7.2329 8.993 5.9641 6.5519 5.4641 5.4729 5.4641 4.9641 4.6551 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.3139 2 7.8529 7.2329 6.6129 5.5286 9.1846 9.5827 8.8014 5.6762 6.0747 4.5997 4.0654 6.001 3.1951 6.001 4.5981 4.5055 3.7242 4.1223 1.69 1.4631 2.31 3.0116 -0.471 -2.5588 5.2498 1.1845 3.6025 -3.5588 2.2026 4.5504 3.9626 3.0116 3.9626 5.5504 4.2717 0.48 1.289 -1.0588 4.2717 -2.0588 0.48 -0.471 -3.5588 -4.0588 -4.0588 -5.0588 -5.0588 -5.5588 5.5588 -4.0588 5.5504 6.1704 5.5504 2.2674 3.682 4.4633 4.8613 -2.6414 -1.9512 0.9816 -0.6626 -3.7488 -5.3688 -5.3688 -6.1788 6.1485 5.7504 4.9692 -3.5219 -4.3688 -4.5958 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 9 9 10 15 17 20 22 22 23 24 25 26 11 12 15 17 10 12 11 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000012240000030000000000000000001F000001E04100000000C04A1D802328F82C004488C02A1D25802830880652819088811C6CCC80F263AE4B5BF8739AAE6C411FAE9C7987F0E6E80000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[5-[(2-methoxyphenoxy)methyl]-2-furanyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(2-methoxyphenoxy)methyl]-2-furoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO6S/c1-12-13(2)29-20(18(12)21(24)26-4)22-19(23)17-10-9-14(28-17)11-27-16-8-6-5-7-15(16)25-3/h5-10H,11H2,1-4H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BJHFENNSBHSLKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.10895856 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.10895856 29 0 0 0 0 0 0 0 1 -1