5310428 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 16 9 8 8 8 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 8 12 24 13 22 11 18 10 11 14 18 23 41 9 13 29 11 30 31 12 15 16 17 18 32 33 19 34 20 35 21 36 20 37 38 22 39 40 24 25 26 27 42 28 43 28 44 45 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 8 1 9 13 29 3 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 4.9488 5.1058 2.3514 3.3504 3.4827 4.9488 4.6608 3.9739 3.54 5.7306 3.9739 5.7306 3.3504 5.1713 6.6246 6.6246 3.6164 4.4382 7.5306 7.5306 2.7818 2 3.9277 4.1502 2.9722 3.4172 2.2391 2.4616 4.1786 3.0552 3.0552 5.7426 5.5077 6.6174 6.6174 4.1969 8.0664 8.0664 2.754 1.4023 5.2532 2.8342 3.5552 1.6466 2.0071 -2.5691 4.2578 -3.0835 0.2372 1.0383 -0.3221 2.308 -2.3465 -1.4456 -0.9456 -0.5446 -1.9456 -3.1284 0.6529 -0.4109 -2.4802 -4.0923 1.333 -0.9248 -1.9664 -4.6432 -4.0197 2.9881 3.963 2.6934 4.6432 3.3735 4.3485 -2.9317 -1.059 -1.8321 0.412 1.1737 0.2091 -3.1002 -4.3102 -0.6127 -2.2784 -5.2626 -4.1847 2.4907 2.0889 5.2477 3.1908 4.7702 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 10 10 12 13 15 16 17 19 21 23 23 24 25 26 27 13 22 13 12 15 16 17 19 20 21 20 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310040000000000000000000000000012000000030600000058000000001D000001F0410000000080CE5D00EB0C583C004488800AD52D000820800252A1008881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17FN2O3S/c22-14-6-1-2-7-15(14)23-20(25)13-24-16-8-3-4-10-18(16)28-19(12-21(24)26)17-9-5-11-27-17/h1-11,19H,12-13H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOLIVJCASUVNAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.09439174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.09439174 28 1 0 1 0 0 0 0 1 -1