8035027 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 16 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 13 15 16 18 16 17 20 24 15 17 33 17 19 34 9 10 25 26 11 27 28 12 29 30 13 14 13 31 32 15 16 21 35 36 20 37 38 22 39 40 41 23 42 24 43 44 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 43 44 4.6783 4.3211 5.9674 6.2619 9.8497 6.2619 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 4.6318 8.2619 9.2619 3.9639 9.8497 10.8007 10.8007 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 8.0719 5.1787 5.0143 7.6793 8.3695 4.4254 3.5498 3.5024 9.6581 11.3023 11.3023 -1.6314 1.6729 1.1348 -2.5587 -1.7497 -0.8267 -1.6927 -0.3267 0.1733 -1.3267 -0.3267 -1.8266 -1.3267 -0.0219 -0.8267 0.9286 -1.6927 2.6234 -2.5587 -2.5587 3.3677 -3.3677 -3.0587 -2.0587 0.256 -0.4343 0.6483 0.6483 -1.219 -1.9093 -2.3016 -2.3016 -0.2897 -1.1557 2.3314 3.1113 -2.7708 -3.1693 3.7818 3.8292 2.9537 -3.9574 -3.4231 -1.6943 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 14 20 22 23 13 15 20 24 13 14 15 22 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000030000000000000004801E000001E04100000000C04E1D806338D82C004488C02A8D2D8008308806528190888918E4CC88E263AE4B5BB8719A8EEC61378E9E798D9E28E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-furylmethylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2-furanylmethylamino)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furfurylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O4S/c1-2-22-16(20)14-12-7-3-4-8-13(12)24-15(14)19-17(21)18-10-11-6-5-9-23-11/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLMLROXUPQCJFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.11437830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.11437830 24 0 0 0 0 0 0 0 1 -1